Molecular simulation of folding and aggregation of multi-core polycyclic aromatic compounds

Compared with polycyclic aromatic compounds (PACs) that have a single polyaromatic core, those having multiple cores connected by aliphatic chains can undergo significant internal conformational change, leading to folding, the stacking between the cores within the same molecule. In this work, we inv...
Ausführliche Beschreibung

Gespeichert in:

Autor*in:	Sun, Xiaoyu [verfasserIn] Zeng, Hongbo [verfasserIn] Tang, Tian [verfasserIn]

Format:	E-Artikel
Sprache:	Englisch

Erschienen:	2020

Schlagwörter:	Folding Aggregation Polycyclic aromatic compound Molecular dynamics simulation

Übergeordnetes Werk:	Enthalten in: Journal of molecular liquids - New York, NY [u.a.] : Elsevier, 1983, 310
Übergeordnetes Werk:	volume:310

DOI / URN:	10.1016/j.molliq.2020.113248

Katalog-ID:	ELV004224140

Internformat


LEADER	01000caa a22002652 4500
001	ELV004224140
003	DE-627
005	20230524151235.0
007	cr uuu---uuuuu
008	230502s2020 xx \|\|\|\|\|o 00\| \|\|eng c
024	7		\|a 10.1016/j.molliq.2020.113248 \|2 doi
035			\|a (DE-627)ELV004224140
035			\|a (ELSEVIER)S0167-7322(20)31297-6
040			\|a DE-627 \|b ger \|c DE-627 \|e rda
041			\|a eng
082	0	4	\|a 540 \|q DE-600
084			\|a 35.21 \|2 bkl
100	1		\|a Sun, Xiaoyu \|e verfasserin \|4 aut
245	1	0	\|a Molecular simulation of folding and aggregation of multi-core polycyclic aromatic compounds
264		1	\|c 2020
336			\|a nicht spezifiziert \|b zzz \|2 rdacontent
337			\|a Computermedien \|b c \|2 rdamedia
338			\|a Online-Ressource \|b cr \|2 rdacarrier
520			\|a Compared with polycyclic aromatic compounds (PACs) that have a single polyaromatic core, those having multiple cores connected by aliphatic chains can undergo significant internal conformational change, leading to folding, the stacking between the cores within the same molecule. In this work, we investigated this interesting phenomenon using molecular dynamics simulations, performed in three different solvents: water, heptane and toluene. In addition, by having several multi-core PACs in the same solution, the relationship between intramolecular folding and intermolecular aggregation was elucidated. In water, a single multi-core PAC preferred to stay in the unfolded state; contrarily, folded configuration became dominant when multiple molecules aggregated. In heptane and toluene, a multi-core PAC molecule could switch easily between folded and unfolded configurations, regardless of whether it was in single dispersed or aggregated states. Introduction of single-core PACs further modified the folding characteristics of multi-core PACs in water and heptane. This work provided fundamental insights into the interplay between folding, homoaggregation (between multi-core PACs) and heteroaggregation (between multi-core and single-core PACs) in a colloidal system.
650		4	\|a Folding
650		4	\|a Aggregation
650		4	\|a Polycyclic aromatic compound
650		4	\|a Molecular dynamics simulation
700	1		\|a Zeng, Hongbo \|e verfasserin \|4 aut
700	1		\|a Tang, Tian \|e verfasserin \|4 aut
773	0	8	\|i Enthalten in \|t Journal of molecular liquids \|d New York, NY [u.a.] : Elsevier, 1983 \|g 310 \|h Online-Ressource \|w (DE-627)302469664 \|w (DE-600)1491496-7 \|w (DE-576)259483915 \|x 1873-3166 \|7 nnns
773	1	8	\|g volume:310
912			\|a GBV_USEFLAG_U
912			\|a SYSFLAG_U
912			\|a GBV_ELV
912			\|a SSG-OLC-PHA
912			\|a GBV_ILN_20
912			\|a GBV_ILN_22
912			\|a GBV_ILN_23
912			\|a GBV_ILN_24
912			\|a GBV_ILN_31
912			\|a GBV_ILN_32
912			\|a GBV_ILN_40
912			\|a GBV_ILN_60
912			\|a GBV_ILN_62
912			\|a GBV_ILN_63
912			\|a GBV_ILN_65
912			\|a GBV_ILN_69
912			\|a GBV_ILN_70
912			\|a GBV_ILN_73
912			\|a GBV_ILN_74
912			\|a GBV_ILN_90
912			\|a GBV_ILN_95
912			\|a GBV_ILN_100
912			\|a GBV_ILN_101
912			\|a GBV_ILN_105
912			\|a GBV_ILN_110
912			\|a GBV_ILN_150
912			\|a GBV_ILN_151
912			\|a GBV_ILN_224
912			\|a GBV_ILN_370
912			\|a GBV_ILN_374
912			\|a GBV_ILN_602
912			\|a GBV_ILN_702
912			\|a GBV_ILN_2003
912			\|a GBV_ILN_2004
912			\|a GBV_ILN_2005
912			\|a GBV_ILN_2011
912			\|a GBV_ILN_2014
912			\|a GBV_ILN_2015
912			\|a GBV_ILN_2020
912			\|a GBV_ILN_2021
912			\|a GBV_ILN_2025
912			\|a GBV_ILN_2027
912			\|a GBV_ILN_2034
912			\|a GBV_ILN_2038
912			\|a GBV_ILN_2044
912			\|a GBV_ILN_2048
912			\|a GBV_ILN_2049
912			\|a GBV_ILN_2050
912			\|a GBV_ILN_2056
912			\|a GBV_ILN_2059
912			\|a GBV_ILN_2061
912			\|a GBV_ILN_2064
912			\|a GBV_ILN_2065
912			\|a GBV_ILN_2068
912			\|a GBV_ILN_2111
912			\|a GBV_ILN_2112
912			\|a GBV_ILN_2113
912			\|a GBV_ILN_2118
912			\|a GBV_ILN_2122
912			\|a GBV_ILN_2129
912			\|a GBV_ILN_2143
912			\|a GBV_ILN_2147
912			\|a GBV_ILN_2148
912			\|a GBV_ILN_2152
912			\|a GBV_ILN_2153
912			\|a GBV_ILN_2190
912			\|a GBV_ILN_2336
912			\|a GBV_ILN_2507
912			\|a GBV_ILN_2522
912			\|a GBV_ILN_2807
912			\|a GBV_ILN_4035
912			\|a GBV_ILN_4037
912			\|a GBV_ILN_4112
912			\|a GBV_ILN_4125
912			\|a GBV_ILN_4126
912			\|a GBV_ILN_4242
912			\|a GBV_ILN_4251
912			\|a GBV_ILN_4305
912			\|a GBV_ILN_4313
912			\|a GBV_ILN_4323
912			\|a GBV_ILN_4324
912			\|a GBV_ILN_4326
912			\|a GBV_ILN_4333
912			\|a GBV_ILN_4334
912			\|a GBV_ILN_4335
912			\|a GBV_ILN_4338
912			\|a GBV_ILN_4393
936	b	k	\|a 35.21 \|j Lösungen \|j Flüssigkeiten \|x Physikalische Chemie
951			\|a AR
952			\|d 310

Indexfelder

author_variant	x s xs h z hz t t tt
matchkey_str	article:18733166:2020----::oeuasmltooflignageainfutcrplcc
hierarchy_sort_str	2020
bklnumber	35.21
publishDate	2020
allfields	10.1016/j.molliq.2020.113248 doi (DE-627)ELV004224140 (ELSEVIER)S0167-7322(20)31297-6 DE-627 ger DE-627 rda eng 540 DE-600 35.21 bkl Sun, Xiaoyu verfasserin aut Molecular simulation of folding and aggregation of multi-core polycyclic aromatic compounds 2020 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Compared with polycyclic aromatic compounds (PACs) that have a single polyaromatic core, those having multiple cores connected by aliphatic chains can undergo significant internal conformational change, leading to folding, the stacking between the cores within the same molecule. In this work, we investigated this interesting phenomenon using molecular dynamics simulations, performed in three different solvents: water, heptane and toluene. In addition, by having several multi-core PACs in the same solution, the relationship between intramolecular folding and intermolecular aggregation was elucidated. In water, a single multi-core PAC preferred to stay in the unfolded state; contrarily, folded configuration became dominant when multiple molecules aggregated. In heptane and toluene, a multi-core PAC molecule could switch easily between folded and unfolded configurations, regardless of whether it was in single dispersed or aggregated states. Introduction of single-core PACs further modified the folding characteristics of multi-core PACs in water and heptane. This work provided fundamental insights into the interplay between folding, homoaggregation (between multi-core PACs) and heteroaggregation (between multi-core and single-core PACs) in a colloidal system. Folding Aggregation Polycyclic aromatic compound Molecular dynamics simulation Zeng, Hongbo verfasserin aut Tang, Tian verfasserin aut Enthalten in Journal of molecular liquids New York, NY [u.a.] : Elsevier, 1983 310 Online-Ressource (DE-627)302469664 (DE-600)1491496-7 (DE-576)259483915 1873-3166 nnns volume:310 GBV_USEFLAG_U SYSFLAG_U GBV_ELV SSG-OLC-PHA GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_150 GBV_ILN_151 GBV_ILN_224 GBV_ILN_370 GBV_ILN_374 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2027 GBV_ILN_2034 GBV_ILN_2038 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2118 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2336 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_2807 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4313 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4338 GBV_ILN_4393 35.21 Lösungen Flüssigkeiten Physikalische Chemie AR 310
spelling	10.1016/j.molliq.2020.113248 doi (DE-627)ELV004224140 (ELSEVIER)S0167-7322(20)31297-6 DE-627 ger DE-627 rda eng 540 DE-600 35.21 bkl Sun, Xiaoyu verfasserin aut Molecular simulation of folding and aggregation of multi-core polycyclic aromatic compounds 2020 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Compared with polycyclic aromatic compounds (PACs) that have a single polyaromatic core, those having multiple cores connected by aliphatic chains can undergo significant internal conformational change, leading to folding, the stacking between the cores within the same molecule. In this work, we investigated this interesting phenomenon using molecular dynamics simulations, performed in three different solvents: water, heptane and toluene. In addition, by having several multi-core PACs in the same solution, the relationship between intramolecular folding and intermolecular aggregation was elucidated. In water, a single multi-core PAC preferred to stay in the unfolded state; contrarily, folded configuration became dominant when multiple molecules aggregated. In heptane and toluene, a multi-core PAC molecule could switch easily between folded and unfolded configurations, regardless of whether it was in single dispersed or aggregated states. Introduction of single-core PACs further modified the folding characteristics of multi-core PACs in water and heptane. This work provided fundamental insights into the interplay between folding, homoaggregation (between multi-core PACs) and heteroaggregation (between multi-core and single-core PACs) in a colloidal system. Folding Aggregation Polycyclic aromatic compound Molecular dynamics simulation Zeng, Hongbo verfasserin aut Tang, Tian verfasserin aut Enthalten in Journal of molecular liquids New York, NY [u.a.] : Elsevier, 1983 310 Online-Ressource (DE-627)302469664 (DE-600)1491496-7 (DE-576)259483915 1873-3166 nnns volume:310 GBV_USEFLAG_U SYSFLAG_U GBV_ELV SSG-OLC-PHA GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_150 GBV_ILN_151 GBV_ILN_224 GBV_ILN_370 GBV_ILN_374 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2027 GBV_ILN_2034 GBV_ILN_2038 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2118 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2336 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_2807 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4313 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4338 GBV_ILN_4393 35.21 Lösungen Flüssigkeiten Physikalische Chemie AR 310
allfields_unstemmed	10.1016/j.molliq.2020.113248 doi (DE-627)ELV004224140 (ELSEVIER)S0167-7322(20)31297-6 DE-627 ger DE-627 rda eng 540 DE-600 35.21 bkl Sun, Xiaoyu verfasserin aut Molecular simulation of folding and aggregation of multi-core polycyclic aromatic compounds 2020 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Compared with polycyclic aromatic compounds (PACs) that have a single polyaromatic core, those having multiple cores connected by aliphatic chains can undergo significant internal conformational change, leading to folding, the stacking between the cores within the same molecule. In this work, we investigated this interesting phenomenon using molecular dynamics simulations, performed in three different solvents: water, heptane and toluene. In addition, by having several multi-core PACs in the same solution, the relationship between intramolecular folding and intermolecular aggregation was elucidated. In water, a single multi-core PAC preferred to stay in the unfolded state; contrarily, folded configuration became dominant when multiple molecules aggregated. In heptane and toluene, a multi-core PAC molecule could switch easily between folded and unfolded configurations, regardless of whether it was in single dispersed or aggregated states. Introduction of single-core PACs further modified the folding characteristics of multi-core PACs in water and heptane. This work provided fundamental insights into the interplay between folding, homoaggregation (between multi-core PACs) and heteroaggregation (between multi-core and single-core PACs) in a colloidal system. Folding Aggregation Polycyclic aromatic compound Molecular dynamics simulation Zeng, Hongbo verfasserin aut Tang, Tian verfasserin aut Enthalten in Journal of molecular liquids New York, NY [u.a.] : Elsevier, 1983 310 Online-Ressource (DE-627)302469664 (DE-600)1491496-7 (DE-576)259483915 1873-3166 nnns volume:310 GBV_USEFLAG_U SYSFLAG_U GBV_ELV SSG-OLC-PHA GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_150 GBV_ILN_151 GBV_ILN_224 GBV_ILN_370 GBV_ILN_374 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2027 GBV_ILN_2034 GBV_ILN_2038 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2118 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2336 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_2807 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4313 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4338 GBV_ILN_4393 35.21 Lösungen Flüssigkeiten Physikalische Chemie AR 310
allfieldsGer	10.1016/j.molliq.2020.113248 doi (DE-627)ELV004224140 (ELSEVIER)S0167-7322(20)31297-6 DE-627 ger DE-627 rda eng 540 DE-600 35.21 bkl Sun, Xiaoyu verfasserin aut Molecular simulation of folding and aggregation of multi-core polycyclic aromatic compounds 2020 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Compared with polycyclic aromatic compounds (PACs) that have a single polyaromatic core, those having multiple cores connected by aliphatic chains can undergo significant internal conformational change, leading to folding, the stacking between the cores within the same molecule. In this work, we investigated this interesting phenomenon using molecular dynamics simulations, performed in three different solvents: water, heptane and toluene. In addition, by having several multi-core PACs in the same solution, the relationship between intramolecular folding and intermolecular aggregation was elucidated. In water, a single multi-core PAC preferred to stay in the unfolded state; contrarily, folded configuration became dominant when multiple molecules aggregated. In heptane and toluene, a multi-core PAC molecule could switch easily between folded and unfolded configurations, regardless of whether it was in single dispersed or aggregated states. Introduction of single-core PACs further modified the folding characteristics of multi-core PACs in water and heptane. This work provided fundamental insights into the interplay between folding, homoaggregation (between multi-core PACs) and heteroaggregation (between multi-core and single-core PACs) in a colloidal system. Folding Aggregation Polycyclic aromatic compound Molecular dynamics simulation Zeng, Hongbo verfasserin aut Tang, Tian verfasserin aut Enthalten in Journal of molecular liquids New York, NY [u.a.] : Elsevier, 1983 310 Online-Ressource (DE-627)302469664 (DE-600)1491496-7 (DE-576)259483915 1873-3166 nnns volume:310 GBV_USEFLAG_U SYSFLAG_U GBV_ELV SSG-OLC-PHA GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_150 GBV_ILN_151 GBV_ILN_224 GBV_ILN_370 GBV_ILN_374 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2027 GBV_ILN_2034 GBV_ILN_2038 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2118 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2336 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_2807 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4313 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4338 GBV_ILN_4393 35.21 Lösungen Flüssigkeiten Physikalische Chemie AR 310
allfieldsSound	10.1016/j.molliq.2020.113248 doi (DE-627)ELV004224140 (ELSEVIER)S0167-7322(20)31297-6 DE-627 ger DE-627 rda eng 540 DE-600 35.21 bkl Sun, Xiaoyu verfasserin aut Molecular simulation of folding and aggregation of multi-core polycyclic aromatic compounds 2020 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Compared with polycyclic aromatic compounds (PACs) that have a single polyaromatic core, those having multiple cores connected by aliphatic chains can undergo significant internal conformational change, leading to folding, the stacking between the cores within the same molecule. In this work, we investigated this interesting phenomenon using molecular dynamics simulations, performed in three different solvents: water, heptane and toluene. In addition, by having several multi-core PACs in the same solution, the relationship between intramolecular folding and intermolecular aggregation was elucidated. In water, a single multi-core PAC preferred to stay in the unfolded state; contrarily, folded configuration became dominant when multiple molecules aggregated. In heptane and toluene, a multi-core PAC molecule could switch easily between folded and unfolded configurations, regardless of whether it was in single dispersed or aggregated states. Introduction of single-core PACs further modified the folding characteristics of multi-core PACs in water and heptane. This work provided fundamental insights into the interplay between folding, homoaggregation (between multi-core PACs) and heteroaggregation (between multi-core and single-core PACs) in a colloidal system. Folding Aggregation Polycyclic aromatic compound Molecular dynamics simulation Zeng, Hongbo verfasserin aut Tang, Tian verfasserin aut Enthalten in Journal of molecular liquids New York, NY [u.a.] : Elsevier, 1983 310 Online-Ressource (DE-627)302469664 (DE-600)1491496-7 (DE-576)259483915 1873-3166 nnns volume:310 GBV_USEFLAG_U SYSFLAG_U GBV_ELV SSG-OLC-PHA GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_150 GBV_ILN_151 GBV_ILN_224 GBV_ILN_370 GBV_ILN_374 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2027 GBV_ILN_2034 GBV_ILN_2038 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2118 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2336 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_2807 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4313 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4338 GBV_ILN_4393 35.21 Lösungen Flüssigkeiten Physikalische Chemie AR 310
language	English
source	Enthalten in Journal of molecular liquids 310 volume:310
sourceStr	Enthalten in Journal of molecular liquids 310 volume:310
format_phy_str_mv	Article
bklname	Lösungen Flüssigkeiten
institution	findex.gbv.de
topic_facet	Folding Aggregation Polycyclic aromatic compound Molecular dynamics simulation
dewey-raw	540
isfreeaccess_bool	false
container_title	Journal of molecular liquids
authorswithroles_txt_mv	Sun, Xiaoyu @@aut@@ Zeng, Hongbo @@aut@@ Tang, Tian @@aut@@
publishDateDaySort_date	2020-01-01T00:00:00Z
hierarchy_top_id	302469664
dewey-sort	3540
id	ELV004224140
language_de	englisch
fullrecord	<?xml version="1.0" encoding="UTF-8"?><collection xmlns="http://www.loc.gov/MARC21/slim"><record><leader>01000caa a22002652 4500</leader><controlfield tag="001">ELV004224140</controlfield><controlfield tag="003">DE-627</controlfield><controlfield tag="005">20230524151235.0</controlfield><controlfield tag="007">cr uuu---uuuuu</controlfield><controlfield tag="008">230502s2020 xx \|\|\|\|\|o 00\| \|\|eng c</controlfield><datafield tag="024" ind1="7" ind2=" "><subfield code="a">10.1016/j.molliq.2020.113248</subfield><subfield code="2">doi</subfield></datafield><datafield tag="035" ind1=" " ind2=" "><subfield code="a">(DE-627)ELV004224140</subfield></datafield><datafield tag="035" ind1=" " ind2=" "><subfield code="a">(ELSEVIER)S0167-7322(20)31297-6</subfield></datafield><datafield tag="040" ind1=" " ind2=" "><subfield code="a">DE-627</subfield><subfield code="b">ger</subfield><subfield code="c">DE-627</subfield><subfield code="e">rda</subfield></datafield><datafield tag="041" ind1=" " ind2=" "><subfield code="a">eng</subfield></datafield><datafield tag="082" ind1="0" ind2="4"><subfield code="a">540</subfield><subfield code="q">DE-600</subfield></datafield><datafield tag="084" ind1=" " ind2=" "><subfield code="a">35.21</subfield><subfield code="2">bkl</subfield></datafield><datafield tag="100" ind1="1" ind2=" "><subfield code="a">Sun, Xiaoyu</subfield><subfield code="e">verfasserin</subfield><subfield code="4">aut</subfield></datafield><datafield tag="245" ind1="1" ind2="0"><subfield code="a">Molecular simulation of folding and aggregation of multi-core polycyclic aromatic compounds</subfield></datafield><datafield tag="264" ind1=" " ind2="1"><subfield code="c">2020</subfield></datafield><datafield tag="336" ind1=" " ind2=" "><subfield code="a">nicht spezifiziert</subfield><subfield code="b">zzz</subfield><subfield code="2">rdacontent</subfield></datafield><datafield tag="337" ind1=" " ind2=" "><subfield code="a">Computermedien</subfield><subfield code="b">c</subfield><subfield code="2">rdamedia</subfield></datafield><datafield tag="338" ind1=" " ind2=" "><subfield code="a">Online-Ressource</subfield><subfield code="b">cr</subfield><subfield code="2">rdacarrier</subfield></datafield><datafield tag="520" ind1=" " ind2=" "><subfield code="a">Compared with polycyclic aromatic compounds (PACs) that have a single polyaromatic core, those having multiple cores connected by aliphatic chains can undergo significant internal conformational change, leading to folding, the stacking between the cores within the same molecule. In this work, we investigated this interesting phenomenon using molecular dynamics simulations, performed in three different solvents: water, heptane and toluene. In addition, by having several multi-core PACs in the same solution, the relationship between intramolecular folding and intermolecular aggregation was elucidated. In water, a single multi-core PAC preferred to stay in the unfolded state; contrarily, folded configuration became dominant when multiple molecules aggregated. In heptane and toluene, a multi-core PAC molecule could switch easily between folded and unfolded configurations, regardless of whether it was in single dispersed or aggregated states. Introduction of single-core PACs further modified the folding characteristics of multi-core PACs in water and heptane. This work provided fundamental insights into the interplay between folding, homoaggregation (between multi-core PACs) and heteroaggregation (between multi-core and single-core PACs) in a colloidal system.</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">Folding</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">Aggregation</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">Polycyclic aromatic compound</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">Molecular dynamics simulation</subfield></datafield><datafield tag="700" ind1="1" ind2=" "><subfield code="a">Zeng, Hongbo</subfield><subfield code="e">verfasserin</subfield><subfield code="4">aut</subfield></datafield><datafield tag="700" ind1="1" ind2=" "><subfield code="a">Tang, Tian</subfield><subfield code="e">verfasserin</subfield><subfield code="4">aut</subfield></datafield><datafield tag="773" ind1="0" ind2="8"><subfield code="i">Enthalten in</subfield><subfield code="t">Journal of molecular liquids</subfield><subfield code="d">New York, NY [u.a.] : Elsevier, 1983</subfield><subfield code="g">310</subfield><subfield code="h">Online-Ressource</subfield><subfield code="w">(DE-627)302469664</subfield><subfield code="w">(DE-600)1491496-7</subfield><subfield code="w">(DE-576)259483915</subfield><subfield code="x">1873-3166</subfield><subfield code="7">nnns</subfield></datafield><datafield tag="773" ind1="1" ind2="8"><subfield code="g">volume:310</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_USEFLAG_U</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">SYSFLAG_U</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ELV</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">SSG-OLC-PHA</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_20</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_22</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_23</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_24</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_31</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_32</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_40</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_60</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_62</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_63</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_65</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_69</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_70</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_73</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_74</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_90</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_95</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_100</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_101</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_105</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_110</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_150</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_151</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_224</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_370</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_374</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_602</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_702</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2003</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2004</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2005</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2011</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2014</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2015</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2020</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2021</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2025</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2027</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2034</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2038</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2044</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2048</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2049</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2050</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2056</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2059</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2061</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2064</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2065</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2068</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2111</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2112</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2113</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2118</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2122</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2129</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2143</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2147</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2148</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2152</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2153</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2190</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2336</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2507</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2522</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2807</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4035</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4037</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4112</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4125</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4126</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4242</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4251</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4305</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4313</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4323</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4324</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4326</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4333</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4334</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4335</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4338</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4393</subfield></datafield><datafield tag="936" ind1="b" ind2="k"><subfield code="a">35.21</subfield><subfield code="j">Lösungen</subfield><subfield code="j">Flüssigkeiten</subfield><subfield code="x">Physikalische Chemie</subfield></datafield><datafield tag="951" ind1=" " ind2=" "><subfield code="a">AR</subfield></datafield><datafield tag="952" ind1=" " ind2=" "><subfield code="d">310</subfield></datafield></record></collection>
author	Sun, Xiaoyu
spellingShingle	Sun, Xiaoyu ddc 540 bkl 35.21 misc Folding misc Aggregation misc Polycyclic aromatic compound misc Molecular dynamics simulation Molecular simulation of folding and aggregation of multi-core polycyclic aromatic compounds
authorStr	Sun, Xiaoyu
ppnlink_with_tag_str_mv	@@773@@(DE-627)302469664
format	electronic Article
dewey-ones	540 - Chemistry & allied sciences
delete_txt_mv	keep
author_role	aut aut aut
collection	elsevier
remote_str	true
illustrated	Not Illustrated
issn	1873-3166
topic_title	540 DE-600 35.21 bkl Molecular simulation of folding and aggregation of multi-core polycyclic aromatic compounds Folding Aggregation Polycyclic aromatic compound Molecular dynamics simulation
topic	ddc 540 bkl 35.21 misc Folding misc Aggregation misc Polycyclic aromatic compound misc Molecular dynamics simulation
topic_unstemmed	ddc 540 bkl 35.21 misc Folding misc Aggregation misc Polycyclic aromatic compound misc Molecular dynamics simulation
topic_browse	ddc 540 bkl 35.21 misc Folding misc Aggregation misc Polycyclic aromatic compound misc Molecular dynamics simulation
format_facet	Elektronische Aufsätze Aufsätze Elektronische Ressource
format_main_str_mv	Text Zeitschrift/Artikel
carriertype_str_mv	cr
hierarchy_parent_title	Journal of molecular liquids
hierarchy_parent_id	302469664
dewey-tens	540 - Chemistry
hierarchy_top_title	Journal of molecular liquids
isfreeaccess_txt	false
familylinks_str_mv	(DE-627)302469664 (DE-600)1491496-7 (DE-576)259483915
title	Molecular simulation of folding and aggregation of multi-core polycyclic aromatic compounds
ctrlnum	(DE-627)ELV004224140 (ELSEVIER)S0167-7322(20)31297-6
title_full	Molecular simulation of folding and aggregation of multi-core polycyclic aromatic compounds
author_sort	Sun, Xiaoyu
journal	Journal of molecular liquids
journalStr	Journal of molecular liquids
lang_code	eng
isOA_bool	false
dewey-hundreds	500 - Science
recordtype	marc
publishDateSort	2020
contenttype_str_mv	zzz
author_browse	Sun, Xiaoyu Zeng, Hongbo Tang, Tian
container_volume	310
class	540 DE-600 35.21 bkl
format_se	Elektronische Aufsätze
author-letter	Sun, Xiaoyu
doi_str_mv	10.1016/j.molliq.2020.113248
dewey-full	540
author2-role	verfasserin
title_sort	molecular simulation of folding and aggregation of multi-core polycyclic aromatic compounds
title_auth	Molecular simulation of folding and aggregation of multi-core polycyclic aromatic compounds
abstract	Compared with polycyclic aromatic compounds (PACs) that have a single polyaromatic core, those having multiple cores connected by aliphatic chains can undergo significant internal conformational change, leading to folding, the stacking between the cores within the same molecule. In this work, we investigated this interesting phenomenon using molecular dynamics simulations, performed in three different solvents: water, heptane and toluene. In addition, by having several multi-core PACs in the same solution, the relationship between intramolecular folding and intermolecular aggregation was elucidated. In water, a single multi-core PAC preferred to stay in the unfolded state; contrarily, folded configuration became dominant when multiple molecules aggregated. In heptane and toluene, a multi-core PAC molecule could switch easily between folded and unfolded configurations, regardless of whether it was in single dispersed or aggregated states. Introduction of single-core PACs further modified the folding characteristics of multi-core PACs in water and heptane. This work provided fundamental insights into the interplay between folding, homoaggregation (between multi-core PACs) and heteroaggregation (between multi-core and single-core PACs) in a colloidal system.
abstractGer	Compared with polycyclic aromatic compounds (PACs) that have a single polyaromatic core, those having multiple cores connected by aliphatic chains can undergo significant internal conformational change, leading to folding, the stacking between the cores within the same molecule. In this work, we investigated this interesting phenomenon using molecular dynamics simulations, performed in three different solvents: water, heptane and toluene. In addition, by having several multi-core PACs in the same solution, the relationship between intramolecular folding and intermolecular aggregation was elucidated. In water, a single multi-core PAC preferred to stay in the unfolded state; contrarily, folded configuration became dominant when multiple molecules aggregated. In heptane and toluene, a multi-core PAC molecule could switch easily between folded and unfolded configurations, regardless of whether it was in single dispersed or aggregated states. Introduction of single-core PACs further modified the folding characteristics of multi-core PACs in water and heptane. This work provided fundamental insights into the interplay between folding, homoaggregation (between multi-core PACs) and heteroaggregation (between multi-core and single-core PACs) in a colloidal system.
abstract_unstemmed	Compared with polycyclic aromatic compounds (PACs) that have a single polyaromatic core, those having multiple cores connected by aliphatic chains can undergo significant internal conformational change, leading to folding, the stacking between the cores within the same molecule. In this work, we investigated this interesting phenomenon using molecular dynamics simulations, performed in three different solvents: water, heptane and toluene. In addition, by having several multi-core PACs in the same solution, the relationship between intramolecular folding and intermolecular aggregation was elucidated. In water, a single multi-core PAC preferred to stay in the unfolded state; contrarily, folded configuration became dominant when multiple molecules aggregated. In heptane and toluene, a multi-core PAC molecule could switch easily between folded and unfolded configurations, regardless of whether it was in single dispersed or aggregated states. Introduction of single-core PACs further modified the folding characteristics of multi-core PACs in water and heptane. This work provided fundamental insights into the interplay between folding, homoaggregation (between multi-core PACs) and heteroaggregation (between multi-core and single-core PACs) in a colloidal system.
collection_details	GBV_USEFLAG_U SYSFLAG_U GBV_ELV SSG-OLC-PHA GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_150 GBV_ILN_151 GBV_ILN_224 GBV_ILN_370 GBV_ILN_374 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2027 GBV_ILN_2034 GBV_ILN_2038 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2118 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2336 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_2807 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4313 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4338 GBV_ILN_4393
title_short	Molecular simulation of folding and aggregation of multi-core polycyclic aromatic compounds
remote_bool	true
author2	Zeng, Hongbo Tang, Tian
author2Str	Zeng, Hongbo Tang, Tian
ppnlink	302469664
mediatype_str_mv	c
isOA_txt	false
hochschulschrift_bool	false
doi_str	10.1016/j.molliq.2020.113248
up_date	2024-07-06T22:16:11.930Z
_version_	1803869667386720256
fullrecord_marcxml	<?xml version="1.0" encoding="UTF-8"?><collection xmlns="http://www.loc.gov/MARC21/slim"><record><leader>01000caa a22002652 4500</leader><controlfield tag="001">ELV004224140</controlfield><controlfield tag="003">DE-627</controlfield><controlfield tag="005">20230524151235.0</controlfield><controlfield tag="007">cr uuu---uuuuu</controlfield><controlfield tag="008">230502s2020 xx \|\|\|\|\|o 00\| \|\|eng c</controlfield><datafield tag="024" ind1="7" ind2=" "><subfield code="a">10.1016/j.molliq.2020.113248</subfield><subfield code="2">doi</subfield></datafield><datafield tag="035" ind1=" " ind2=" "><subfield code="a">(DE-627)ELV004224140</subfield></datafield><datafield tag="035" ind1=" " ind2=" "><subfield code="a">(ELSEVIER)S0167-7322(20)31297-6</subfield></datafield><datafield tag="040" ind1=" " ind2=" "><subfield code="a">DE-627</subfield><subfield code="b">ger</subfield><subfield code="c">DE-627</subfield><subfield code="e">rda</subfield></datafield><datafield tag="041" ind1=" " ind2=" "><subfield code="a">eng</subfield></datafield><datafield tag="082" ind1="0" ind2="4"><subfield code="a">540</subfield><subfield code="q">DE-600</subfield></datafield><datafield tag="084" ind1=" " ind2=" "><subfield code="a">35.21</subfield><subfield code="2">bkl</subfield></datafield><datafield tag="100" ind1="1" ind2=" "><subfield code="a">Sun, Xiaoyu</subfield><subfield code="e">verfasserin</subfield><subfield code="4">aut</subfield></datafield><datafield tag="245" ind1="1" ind2="0"><subfield code="a">Molecular simulation of folding and aggregation of multi-core polycyclic aromatic compounds</subfield></datafield><datafield tag="264" ind1=" " ind2="1"><subfield code="c">2020</subfield></datafield><datafield tag="336" ind1=" " ind2=" "><subfield code="a">nicht spezifiziert</subfield><subfield code="b">zzz</subfield><subfield code="2">rdacontent</subfield></datafield><datafield tag="337" ind1=" " ind2=" "><subfield code="a">Computermedien</subfield><subfield code="b">c</subfield><subfield code="2">rdamedia</subfield></datafield><datafield tag="338" ind1=" " ind2=" "><subfield code="a">Online-Ressource</subfield><subfield code="b">cr</subfield><subfield code="2">rdacarrier</subfield></datafield><datafield tag="520" ind1=" " ind2=" "><subfield code="a">Compared with polycyclic aromatic compounds (PACs) that have a single polyaromatic core, those having multiple cores connected by aliphatic chains can undergo significant internal conformational change, leading to folding, the stacking between the cores within the same molecule. In this work, we investigated this interesting phenomenon using molecular dynamics simulations, performed in three different solvents: water, heptane and toluene. In addition, by having several multi-core PACs in the same solution, the relationship between intramolecular folding and intermolecular aggregation was elucidated. In water, a single multi-core PAC preferred to stay in the unfolded state; contrarily, folded configuration became dominant when multiple molecules aggregated. In heptane and toluene, a multi-core PAC molecule could switch easily between folded and unfolded configurations, regardless of whether it was in single dispersed or aggregated states. Introduction of single-core PACs further modified the folding characteristics of multi-core PACs in water and heptane. This work provided fundamental insights into the interplay between folding, homoaggregation (between multi-core PACs) and heteroaggregation (between multi-core and single-core PACs) in a colloidal system.</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">Folding</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">Aggregation</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">Polycyclic aromatic compound</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">Molecular dynamics simulation</subfield></datafield><datafield tag="700" ind1="1" ind2=" "><subfield code="a">Zeng, Hongbo</subfield><subfield code="e">verfasserin</subfield><subfield code="4">aut</subfield></datafield><datafield tag="700" ind1="1" ind2=" "><subfield code="a">Tang, Tian</subfield><subfield code="e">verfasserin</subfield><subfield code="4">aut</subfield></datafield><datafield tag="773" ind1="0" ind2="8"><subfield code="i">Enthalten in</subfield><subfield code="t">Journal of molecular liquids</subfield><subfield code="d">New York, NY [u.a.] : Elsevier, 1983</subfield><subfield code="g">310</subfield><subfield code="h">Online-Ressource</subfield><subfield code="w">(DE-627)302469664</subfield><subfield code="w">(DE-600)1491496-7</subfield><subfield code="w">(DE-576)259483915</subfield><subfield code="x">1873-3166</subfield><subfield code="7">nnns</subfield></datafield><datafield tag="773" ind1="1" ind2="8"><subfield code="g">volume:310</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_USEFLAG_U</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">SYSFLAG_U</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ELV</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">SSG-OLC-PHA</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_20</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_22</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_23</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_24</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_31</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_32</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_40</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_60</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_62</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_63</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_65</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_69</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_70</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_73</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_74</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_90</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_95</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_100</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_101</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_105</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_110</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_150</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_151</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_224</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_370</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_374</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_602</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_702</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2003</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2004</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2005</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2011</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2014</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2015</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2020</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2021</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2025</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2027</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2034</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2038</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2044</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2048</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2049</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2050</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2056</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2059</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2061</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2064</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2065</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2068</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2111</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2112</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2113</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2118</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2122</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2129</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2143</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2147</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2148</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2152</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2153</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2190</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2336</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2507</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2522</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2807</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4035</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4037</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4112</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4125</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4126</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4242</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4251</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4305</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4313</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4323</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4324</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4326</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4333</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4334</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4335</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4338</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4393</subfield></datafield><datafield tag="936" ind1="b" ind2="k"><subfield code="a">35.21</subfield><subfield code="j">Lösungen</subfield><subfield code="j">Flüssigkeiten</subfield><subfield code="x">Physikalische Chemie</subfield></datafield><datafield tag="951" ind1=" " ind2=" "><subfield code="a">AR</subfield></datafield><datafield tag="952" ind1=" " ind2=" "><subfield code="d">310</subfield></datafield></record></collection>
score	7.401081

Nicht das Richtige dabei?

Schreiben Sie uns!

Molecular simulation of folding and aggregation of multi-core polycyclic aromatic compounds

Nicht das Richtige dabei?

Zugang & Verfügbarkeit

Vorhandene Bände

Nicht das Richtige dabei?