Mutually Beneficial Combination of Molecular Dynamics Computer Simulations and Scattering Experiments

We showcase the combination of experimental neutron scattering data and molecular dynamics (MD) simulations for exemplary phospholipid membrane systems. Neutron and X-ray reflectometry and small-angle scattering measurements are determined by the scattering length density profile in real space, but...
Ausführliche Beschreibung

Gespeichert in:

Autor*in:	Nebojša Zec [verfasserIn] Gaetano Mangiapia [verfasserIn] Alex C. Hendry [verfasserIn] Robert Barker [verfasserIn] Alexandros Koutsioubas [verfasserIn] Henrich Frielinghaus [verfasserIn] Mario Campana [verfasserIn] José Luis Ortega-Roldan [verfasserIn] Sebastian Busch [verfasserIn] Jean-François Moulin [verfasserIn]

Format:	E-Artikel
Sprache:	Englisch

Erschienen:	2021

Schlagwörter:	neutron reflectometry X-ray reflectometry small-angle neutron scattering small-angle X-ray scattering molecular dynamics simulations scattering length density profile

Übergeordnetes Werk:	In: Membranes - MDPI AG, 2011, 11(2021), 7, p 507
Übergeordnetes Werk:	volume:11 ; year:2021 ; number:7, p 507

Links:	Link aufrufen Link aufrufen Link aufrufen Journal toc

DOI / URN:	10.3390/membranes11070507

Katalog-ID:	DOAJ015149072

Internformat


LEADER	01000caa a22002652 4500
001	DOAJ015149072
003	DE-627
005	20240412165806.0
007	cr uuu---uuuuu
008	230226s2021 xx \|\|\|\|\|o 00\| \|\|eng c
024	7		\|a 10.3390/membranes11070507 \|2 doi
035			\|a (DE-627)DOAJ015149072
035			\|a (DE-599)DOAJ0dedfdc1bf854cfab2645adb8aa34790
040			\|a DE-627 \|b ger \|c DE-627 \|e rakwb
041			\|a eng
050		0	\|a TP1-1185
050		0	\|a TP155-156
100	0		\|a Nebojša Zec \|e verfasserin \|4 aut
245	1	0	\|a Mutually Beneficial Combination of Molecular Dynamics Computer Simulations and Scattering Experiments
264		1	\|c 2021
336			\|a Text \|b txt \|2 rdacontent
337			\|a Computermedien \|b c \|2 rdamedia
338			\|a Online-Ressource \|b cr \|2 rdacarrier
520			\|a We showcase the combination of experimental neutron scattering data and molecular dynamics (MD) simulations for exemplary phospholipid membrane systems. Neutron and X-ray reflectometry and small-angle scattering measurements are determined by the scattering length density profile in real space, but it is not usually possible to retrieve this profile unambiguously from the data alone. MD simulations predict these density profiles, but they require experimental control. Both issues can be addressed simultaneously by cross-validating scattering data and MD results. The strengths and weaknesses of each technique are discussed in detail with the aim of optimizing the opportunities provided by this combination.
650		4	\|a neutron reflectometry
650		4	\|a X-ray reflectometry
650		4	\|a small-angle neutron scattering
650		4	\|a small-angle X-ray scattering
650		4	\|a molecular dynamics simulations
650		4	\|a scattering length density profile
653		0	\|a Chemical technology
653		0	\|a Chemical engineering
700	0		\|a Gaetano Mangiapia \|e verfasserin \|4 aut
700	0		\|a Alex C. Hendry \|e verfasserin \|4 aut
700	0		\|a Robert Barker \|e verfasserin \|4 aut
700	0		\|a Alexandros Koutsioubas \|e verfasserin \|4 aut
700	0		\|a Henrich Frielinghaus \|e verfasserin \|4 aut
700	0		\|a Mario Campana \|e verfasserin \|4 aut
700	0		\|a José Luis Ortega-Roldan \|e verfasserin \|4 aut
700	0		\|a Sebastian Busch \|e verfasserin \|4 aut
700	0		\|a Jean-François Moulin \|e verfasserin \|4 aut
773	0	8	\|i In \|t Membranes \|d MDPI AG, 2011 \|g 11(2021), 7, p 507 \|w (DE-627)662495683 \|w (DE-600)2614641-1 \|x 20770375 \|7 nnns
773	1	8	\|g volume:11 \|g year:2021 \|g number:7, p 507
856	4	0	\|u https://doi.org/10.3390/membranes11070507 \|z kostenfrei
856	4	0	\|u https://doaj.org/article/0dedfdc1bf854cfab2645adb8aa34790 \|z kostenfrei
856	4	0	\|u https://www.mdpi.com/2077-0375/11/7/507 \|z kostenfrei
856	4	2	\|u https://doaj.org/toc/2077-0375 \|y Journal toc \|z kostenfrei
912			\|a GBV_USEFLAG_A
912			\|a SYSFLAG_A
912			\|a GBV_DOAJ
912			\|a GBV_ILN_20
912			\|a GBV_ILN_22
912			\|a GBV_ILN_23
912			\|a GBV_ILN_24
912			\|a GBV_ILN_39
912			\|a GBV_ILN_40
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_95
912			\|a GBV_ILN_105
912			\|a GBV_ILN_110
912			\|a GBV_ILN_151
912			\|a GBV_ILN_161
912			\|a GBV_ILN_170
912			\|a GBV_ILN_206
912			\|a GBV_ILN_213
912			\|a GBV_ILN_230
912			\|a GBV_ILN_285
912			\|a GBV_ILN_293
912			\|a GBV_ILN_602
912			\|a GBV_ILN_702
912			\|a GBV_ILN_2001
912			\|a GBV_ILN_2003
912			\|a GBV_ILN_2005
912			\|a GBV_ILN_2006
912			\|a GBV_ILN_2008
912			\|a GBV_ILN_2009
912			\|a GBV_ILN_2010
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_2031
912			\|a GBV_ILN_2044
912			\|a GBV_ILN_2048
912			\|a GBV_ILN_2050
912			\|a GBV_ILN_2055
912			\|a GBV_ILN_2056
912			\|a GBV_ILN_2057
912			\|a GBV_ILN_2061
912			\|a GBV_ILN_2108
912			\|a GBV_ILN_2111
912			\|a GBV_ILN_2119
912			\|a GBV_ILN_2190
912			\|a GBV_ILN_4012
912			\|a GBV_ILN_4037
912			\|a GBV_ILN_4112
912			\|a GBV_ILN_4125
912			\|a GBV_ILN_4126
912			\|a GBV_ILN_4249
912			\|a GBV_ILN_4305
912			\|a GBV_ILN_4306
912			\|a GBV_ILN_4307
912			\|a GBV_ILN_4313
912			\|a GBV_ILN_4322
912			\|a GBV_ILN_4323
912			\|a GBV_ILN_4324
912			\|a GBV_ILN_4325
912			\|a GBV_ILN_4338
912			\|a GBV_ILN_4367
912			\|a GBV_ILN_4700
951			\|a AR
952			\|d 11 \|j 2021 \|e 7, p 507

Indexfelder

author_variant	n z nz g m gm a c h ach r b rb a k ak h f hf m c mc j l o r jlor s b sb j f m jfm
matchkey_str	article:20770375:2021----::uulyeeiilobntoomlclryaisoptriuain
hierarchy_sort_str	2021
callnumber-subject-code	TP
publishDate	2021
allfields	10.3390/membranes11070507 doi (DE-627)DOAJ015149072 (DE-599)DOAJ0dedfdc1bf854cfab2645adb8aa34790 DE-627 ger DE-627 rakwb eng TP1-1185 TP155-156 Nebojša Zec verfasserin aut Mutually Beneficial Combination of Molecular Dynamics Computer Simulations and Scattering Experiments 2021 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier We showcase the combination of experimental neutron scattering data and molecular dynamics (MD) simulations for exemplary phospholipid membrane systems. Neutron and X-ray reflectometry and small-angle scattering measurements are determined by the scattering length density profile in real space, but it is not usually possible to retrieve this profile unambiguously from the data alone. MD simulations predict these density profiles, but they require experimental control. Both issues can be addressed simultaneously by cross-validating scattering data and MD results. The strengths and weaknesses of each technique are discussed in detail with the aim of optimizing the opportunities provided by this combination. neutron reflectometry X-ray reflectometry small-angle neutron scattering small-angle X-ray scattering molecular dynamics simulations scattering length density profile Chemical technology Chemical engineering Gaetano Mangiapia verfasserin aut Alex C. Hendry verfasserin aut Robert Barker verfasserin aut Alexandros Koutsioubas verfasserin aut Henrich Frielinghaus verfasserin aut Mario Campana verfasserin aut José Luis Ortega-Roldan verfasserin aut Sebastian Busch verfasserin aut Jean-François Moulin verfasserin aut In Membranes MDPI AG, 2011 11(2021), 7, p 507 (DE-627)662495683 (DE-600)2614641-1 20770375 nnns volume:11 year:2021 number:7, p 507 https://doi.org/10.3390/membranes11070507 kostenfrei https://doaj.org/article/0dedfdc1bf854cfab2645adb8aa34790 kostenfrei https://www.mdpi.com/2077-0375/11/7/507 kostenfrei https://doaj.org/toc/2077-0375 Journal toc kostenfrei GBV_USEFLAG_A SYSFLAG_A GBV_DOAJ GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_39 GBV_ILN_40 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_95 GBV_ILN_105 GBV_ILN_110 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_206 GBV_ILN_213 GBV_ILN_230 GBV_ILN_285 GBV_ILN_293 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2031 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2057 GBV_ILN_2061 GBV_ILN_2108 GBV_ILN_2111 GBV_ILN_2119 GBV_ILN_2190 GBV_ILN_4012 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4249 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4338 GBV_ILN_4367 GBV_ILN_4700 AR 11 2021 7, p 507
spelling	10.3390/membranes11070507 doi (DE-627)DOAJ015149072 (DE-599)DOAJ0dedfdc1bf854cfab2645adb8aa34790 DE-627 ger DE-627 rakwb eng TP1-1185 TP155-156 Nebojša Zec verfasserin aut Mutually Beneficial Combination of Molecular Dynamics Computer Simulations and Scattering Experiments 2021 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier We showcase the combination of experimental neutron scattering data and molecular dynamics (MD) simulations for exemplary phospholipid membrane systems. Neutron and X-ray reflectometry and small-angle scattering measurements are determined by the scattering length density profile in real space, but it is not usually possible to retrieve this profile unambiguously from the data alone. MD simulations predict these density profiles, but they require experimental control. Both issues can be addressed simultaneously by cross-validating scattering data and MD results. The strengths and weaknesses of each technique are discussed in detail with the aim of optimizing the opportunities provided by this combination. neutron reflectometry X-ray reflectometry small-angle neutron scattering small-angle X-ray scattering molecular dynamics simulations scattering length density profile Chemical technology Chemical engineering Gaetano Mangiapia verfasserin aut Alex C. Hendry verfasserin aut Robert Barker verfasserin aut Alexandros Koutsioubas verfasserin aut Henrich Frielinghaus verfasserin aut Mario Campana verfasserin aut José Luis Ortega-Roldan verfasserin aut Sebastian Busch verfasserin aut Jean-François Moulin verfasserin aut In Membranes MDPI AG, 2011 11(2021), 7, p 507 (DE-627)662495683 (DE-600)2614641-1 20770375 nnns volume:11 year:2021 number:7, p 507 https://doi.org/10.3390/membranes11070507 kostenfrei https://doaj.org/article/0dedfdc1bf854cfab2645adb8aa34790 kostenfrei https://www.mdpi.com/2077-0375/11/7/507 kostenfrei https://doaj.org/toc/2077-0375 Journal toc kostenfrei GBV_USEFLAG_A SYSFLAG_A GBV_DOAJ GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_39 GBV_ILN_40 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_95 GBV_ILN_105 GBV_ILN_110 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_206 GBV_ILN_213 GBV_ILN_230 GBV_ILN_285 GBV_ILN_293 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2031 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2057 GBV_ILN_2061 GBV_ILN_2108 GBV_ILN_2111 GBV_ILN_2119 GBV_ILN_2190 GBV_ILN_4012 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4249 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4338 GBV_ILN_4367 GBV_ILN_4700 AR 11 2021 7, p 507
allfields_unstemmed	10.3390/membranes11070507 doi (DE-627)DOAJ015149072 (DE-599)DOAJ0dedfdc1bf854cfab2645adb8aa34790 DE-627 ger DE-627 rakwb eng TP1-1185 TP155-156 Nebojša Zec verfasserin aut Mutually Beneficial Combination of Molecular Dynamics Computer Simulations and Scattering Experiments 2021 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier We showcase the combination of experimental neutron scattering data and molecular dynamics (MD) simulations for exemplary phospholipid membrane systems. Neutron and X-ray reflectometry and small-angle scattering measurements are determined by the scattering length density profile in real space, but it is not usually possible to retrieve this profile unambiguously from the data alone. MD simulations predict these density profiles, but they require experimental control. Both issues can be addressed simultaneously by cross-validating scattering data and MD results. The strengths and weaknesses of each technique are discussed in detail with the aim of optimizing the opportunities provided by this combination. neutron reflectometry X-ray reflectometry small-angle neutron scattering small-angle X-ray scattering molecular dynamics simulations scattering length density profile Chemical technology Chemical engineering Gaetano Mangiapia verfasserin aut Alex C. Hendry verfasserin aut Robert Barker verfasserin aut Alexandros Koutsioubas verfasserin aut Henrich Frielinghaus verfasserin aut Mario Campana verfasserin aut José Luis Ortega-Roldan verfasserin aut Sebastian Busch verfasserin aut Jean-François Moulin verfasserin aut In Membranes MDPI AG, 2011 11(2021), 7, p 507 (DE-627)662495683 (DE-600)2614641-1 20770375 nnns volume:11 year:2021 number:7, p 507 https://doi.org/10.3390/membranes11070507 kostenfrei https://doaj.org/article/0dedfdc1bf854cfab2645adb8aa34790 kostenfrei https://www.mdpi.com/2077-0375/11/7/507 kostenfrei https://doaj.org/toc/2077-0375 Journal toc kostenfrei GBV_USEFLAG_A SYSFLAG_A GBV_DOAJ GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_39 GBV_ILN_40 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_95 GBV_ILN_105 GBV_ILN_110 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_206 GBV_ILN_213 GBV_ILN_230 GBV_ILN_285 GBV_ILN_293 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2031 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2057 GBV_ILN_2061 GBV_ILN_2108 GBV_ILN_2111 GBV_ILN_2119 GBV_ILN_2190 GBV_ILN_4012 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4249 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4338 GBV_ILN_4367 GBV_ILN_4700 AR 11 2021 7, p 507
allfieldsGer	10.3390/membranes11070507 doi (DE-627)DOAJ015149072 (DE-599)DOAJ0dedfdc1bf854cfab2645adb8aa34790 DE-627 ger DE-627 rakwb eng TP1-1185 TP155-156 Nebojša Zec verfasserin aut Mutually Beneficial Combination of Molecular Dynamics Computer Simulations and Scattering Experiments 2021 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier We showcase the combination of experimental neutron scattering data and molecular dynamics (MD) simulations for exemplary phospholipid membrane systems. Neutron and X-ray reflectometry and small-angle scattering measurements are determined by the scattering length density profile in real space, but it is not usually possible to retrieve this profile unambiguously from the data alone. MD simulations predict these density profiles, but they require experimental control. Both issues can be addressed simultaneously by cross-validating scattering data and MD results. The strengths and weaknesses of each technique are discussed in detail with the aim of optimizing the opportunities provided by this combination. neutron reflectometry X-ray reflectometry small-angle neutron scattering small-angle X-ray scattering molecular dynamics simulations scattering length density profile Chemical technology Chemical engineering Gaetano Mangiapia verfasserin aut Alex C. Hendry verfasserin aut Robert Barker verfasserin aut Alexandros Koutsioubas verfasserin aut Henrich Frielinghaus verfasserin aut Mario Campana verfasserin aut José Luis Ortega-Roldan verfasserin aut Sebastian Busch verfasserin aut Jean-François Moulin verfasserin aut In Membranes MDPI AG, 2011 11(2021), 7, p 507 (DE-627)662495683 (DE-600)2614641-1 20770375 nnns volume:11 year:2021 number:7, p 507 https://doi.org/10.3390/membranes11070507 kostenfrei https://doaj.org/article/0dedfdc1bf854cfab2645adb8aa34790 kostenfrei https://www.mdpi.com/2077-0375/11/7/507 kostenfrei https://doaj.org/toc/2077-0375 Journal toc kostenfrei GBV_USEFLAG_A SYSFLAG_A GBV_DOAJ GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_39 GBV_ILN_40 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_95 GBV_ILN_105 GBV_ILN_110 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_206 GBV_ILN_213 GBV_ILN_230 GBV_ILN_285 GBV_ILN_293 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2031 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2057 GBV_ILN_2061 GBV_ILN_2108 GBV_ILN_2111 GBV_ILN_2119 GBV_ILN_2190 GBV_ILN_4012 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4249 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4338 GBV_ILN_4367 GBV_ILN_4700 AR 11 2021 7, p 507
allfieldsSound	10.3390/membranes11070507 doi (DE-627)DOAJ015149072 (DE-599)DOAJ0dedfdc1bf854cfab2645adb8aa34790 DE-627 ger DE-627 rakwb eng TP1-1185 TP155-156 Nebojša Zec verfasserin aut Mutually Beneficial Combination of Molecular Dynamics Computer Simulations and Scattering Experiments 2021 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier We showcase the combination of experimental neutron scattering data and molecular dynamics (MD) simulations for exemplary phospholipid membrane systems. Neutron and X-ray reflectometry and small-angle scattering measurements are determined by the scattering length density profile in real space, but it is not usually possible to retrieve this profile unambiguously from the data alone. MD simulations predict these density profiles, but they require experimental control. Both issues can be addressed simultaneously by cross-validating scattering data and MD results. The strengths and weaknesses of each technique are discussed in detail with the aim of optimizing the opportunities provided by this combination. neutron reflectometry X-ray reflectometry small-angle neutron scattering small-angle X-ray scattering molecular dynamics simulations scattering length density profile Chemical technology Chemical engineering Gaetano Mangiapia verfasserin aut Alex C. Hendry verfasserin aut Robert Barker verfasserin aut Alexandros Koutsioubas verfasserin aut Henrich Frielinghaus verfasserin aut Mario Campana verfasserin aut José Luis Ortega-Roldan verfasserin aut Sebastian Busch verfasserin aut Jean-François Moulin verfasserin aut In Membranes MDPI AG, 2011 11(2021), 7, p 507 (DE-627)662495683 (DE-600)2614641-1 20770375 nnns volume:11 year:2021 number:7, p 507 https://doi.org/10.3390/membranes11070507 kostenfrei https://doaj.org/article/0dedfdc1bf854cfab2645adb8aa34790 kostenfrei https://www.mdpi.com/2077-0375/11/7/507 kostenfrei https://doaj.org/toc/2077-0375 Journal toc kostenfrei GBV_USEFLAG_A SYSFLAG_A GBV_DOAJ GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_39 GBV_ILN_40 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_95 GBV_ILN_105 GBV_ILN_110 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_206 GBV_ILN_213 GBV_ILN_230 GBV_ILN_285 GBV_ILN_293 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2031 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2057 GBV_ILN_2061 GBV_ILN_2108 GBV_ILN_2111 GBV_ILN_2119 GBV_ILN_2190 GBV_ILN_4012 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4249 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4338 GBV_ILN_4367 GBV_ILN_4700 AR 11 2021 7, p 507
language	English
source	In Membranes 11(2021), 7, p 507 volume:11 year:2021 number:7, p 507
sourceStr	In Membranes 11(2021), 7, p 507 volume:11 year:2021 number:7, p 507
format_phy_str_mv	Article
institution	findex.gbv.de
topic_facet	neutron reflectometry X-ray reflectometry small-angle neutron scattering small-angle X-ray scattering molecular dynamics simulations scattering length density profile Chemical technology Chemical engineering
isfreeaccess_bool	true
container_title	Membranes
authorswithroles_txt_mv	Nebojša Zec @@aut@@ Gaetano Mangiapia @@aut@@ Alex C. Hendry @@aut@@ Robert Barker @@aut@@ Alexandros Koutsioubas @@aut@@ Henrich Frielinghaus @@aut@@ Mario Campana @@aut@@ José Luis Ortega-Roldan @@aut@@ Sebastian Busch @@aut@@ Jean-François Moulin @@aut@@
publishDateDaySort_date	2021-01-01T00:00:00Z
hierarchy_top_id	662495683
id	DOAJ015149072
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">DOAJ015149072</controlfield><controlfield tag="003">DE-627</controlfield><controlfield tag="005">20240412165806.0</controlfield><controlfield tag="007">cr uuu---uuuuu</controlfield><controlfield tag="008">230226s2021 xx \|\|\|\|\|o 00\| \|\|eng c</controlfield><datafield tag="024" ind1="7" ind2=" "><subfield code="a">10.3390/membranes11070507</subfield><subfield code="2">doi</subfield></datafield><datafield tag="035" ind1=" " ind2=" "><subfield code="a">(DE-627)DOAJ015149072</subfield></datafield><datafield tag="035" ind1=" " ind2=" "><subfield code="a">(DE-599)DOAJ0dedfdc1bf854cfab2645adb8aa34790</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">rakwb</subfield></datafield><datafield tag="041" ind1=" " ind2=" "><subfield code="a">eng</subfield></datafield><datafield tag="050" ind1=" " ind2="0"><subfield code="a">TP1-1185</subfield></datafield><datafield tag="050" ind1=" " ind2="0"><subfield code="a">TP155-156</subfield></datafield><datafield tag="100" ind1="0" ind2=" "><subfield code="a">Nebojša Zec</subfield><subfield code="e">verfasserin</subfield><subfield code="4">aut</subfield></datafield><datafield tag="245" ind1="1" ind2="0"><subfield code="a">Mutually Beneficial Combination of Molecular Dynamics Computer Simulations and Scattering Experiments</subfield></datafield><datafield tag="264" ind1=" " ind2="1"><subfield code="c">2021</subfield></datafield><datafield tag="336" ind1=" " ind2=" "><subfield code="a">Text</subfield><subfield code="b">txt</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">We showcase the combination of experimental neutron scattering data and molecular dynamics (MD) simulations for exemplary phospholipid membrane systems. Neutron and X-ray reflectometry and small-angle scattering measurements are determined by the scattering length density profile in real space, but it is not usually possible to retrieve this profile unambiguously from the data alone. MD simulations predict these density profiles, but they require experimental control. Both issues can be addressed simultaneously by cross-validating scattering data and MD results. The strengths and weaknesses of each technique are discussed in detail with the aim of optimizing the opportunities provided by this combination.</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">neutron reflectometry</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">X-ray reflectometry</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">small-angle neutron scattering</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">small-angle X-ray scattering</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">molecular dynamics simulations</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">scattering length density profile</subfield></datafield><datafield tag="653" ind1=" " ind2="0"><subfield code="a">Chemical technology</subfield></datafield><datafield tag="653" ind1=" " ind2="0"><subfield code="a">Chemical engineering</subfield></datafield><datafield tag="700" ind1="0" ind2=" "><subfield code="a">Gaetano Mangiapia</subfield><subfield code="e">verfasserin</subfield><subfield code="4">aut</subfield></datafield><datafield tag="700" ind1="0" ind2=" "><subfield code="a">Alex C. Hendry</subfield><subfield code="e">verfasserin</subfield><subfield code="4">aut</subfield></datafield><datafield tag="700" ind1="0" ind2=" "><subfield code="a">Robert Barker</subfield><subfield code="e">verfasserin</subfield><subfield code="4">aut</subfield></datafield><datafield tag="700" ind1="0" ind2=" "><subfield code="a">Alexandros Koutsioubas</subfield><subfield code="e">verfasserin</subfield><subfield code="4">aut</subfield></datafield><datafield tag="700" ind1="0" ind2=" "><subfield code="a">Henrich Frielinghaus</subfield><subfield code="e">verfasserin</subfield><subfield code="4">aut</subfield></datafield><datafield tag="700" ind1="0" ind2=" "><subfield code="a">Mario Campana</subfield><subfield code="e">verfasserin</subfield><subfield code="4">aut</subfield></datafield><datafield tag="700" ind1="0" ind2=" "><subfield code="a">José Luis Ortega-Roldan</subfield><subfield code="e">verfasserin</subfield><subfield code="4">aut</subfield></datafield><datafield tag="700" ind1="0" ind2=" "><subfield code="a">Sebastian Busch</subfield><subfield code="e">verfasserin</subfield><subfield code="4">aut</subfield></datafield><datafield tag="700" ind1="0" ind2=" "><subfield code="a">Jean-François Moulin</subfield><subfield code="e">verfasserin</subfield><subfield code="4">aut</subfield></datafield><datafield tag="773" ind1="0" ind2="8"><subfield code="i">In</subfield><subfield code="t">Membranes</subfield><subfield code="d">MDPI AG, 2011</subfield><subfield code="g">11(2021), 7, p 507</subfield><subfield code="w">(DE-627)662495683</subfield><subfield code="w">(DE-600)2614641-1</subfield><subfield code="x">20770375</subfield><subfield code="7">nnns</subfield></datafield><datafield tag="773" ind1="1" ind2="8"><subfield code="g">volume:11</subfield><subfield code="g">year:2021</subfield><subfield code="g">number:7, p 507</subfield></datafield><datafield tag="856" ind1="4" ind2="0"><subfield code="u">https://doi.org/10.3390/membranes11070507</subfield><subfield code="z">kostenfrei</subfield></datafield><datafield tag="856" ind1="4" ind2="0"><subfield code="u">https://doaj.org/article/0dedfdc1bf854cfab2645adb8aa34790</subfield><subfield code="z">kostenfrei</subfield></datafield><datafield tag="856" ind1="4" ind2="0"><subfield code="u">https://www.mdpi.com/2077-0375/11/7/507</subfield><subfield code="z">kostenfrei</subfield></datafield><datafield tag="856" ind1="4" ind2="2"><subfield code="u">https://doaj.org/toc/2077-0375</subfield><subfield code="y">Journal toc</subfield><subfield code="z">kostenfrei</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_USEFLAG_A</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">SYSFLAG_A</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_DOAJ</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_39</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_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_95</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_151</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_161</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_170</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_206</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_213</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_230</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_285</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_293</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_2001</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_2005</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2006</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2008</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2009</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2010</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_2031</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_2050</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2055</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_2057</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_2108</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_2119</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_4012</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_4249</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_4306</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4307</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_4322</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_4325</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_4367</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4700</subfield></datafield><datafield tag="951" ind1=" " ind2=" "><subfield code="a">AR</subfield></datafield><datafield tag="952" ind1=" " ind2=" "><subfield code="d">11</subfield><subfield code="j">2021</subfield><subfield code="e">7, p 507</subfield></datafield></record></collection>
callnumber-first	T - Technology
author	Nebojša Zec
spellingShingle	Nebojša Zec misc TP1-1185 misc TP155-156 misc neutron reflectometry misc X-ray reflectometry misc small-angle neutron scattering misc small-angle X-ray scattering misc molecular dynamics simulations misc scattering length density profile misc Chemical technology misc Chemical engineering Mutually Beneficial Combination of Molecular Dynamics Computer Simulations and Scattering Experiments
authorStr	Nebojša Zec
ppnlink_with_tag_str_mv	@@773@@(DE-627)662495683
format	electronic Article
delete_txt_mv	keep
author_role	aut aut aut aut aut aut aut aut aut aut
collection	DOAJ
remote_str	true
callnumber-label	TP1-1185
illustrated	Not Illustrated
issn	20770375
topic_title	TP1-1185 TP155-156 Mutually Beneficial Combination of Molecular Dynamics Computer Simulations and Scattering Experiments neutron reflectometry X-ray reflectometry small-angle neutron scattering small-angle X-ray scattering molecular dynamics simulations scattering length density profile
topic	misc TP1-1185 misc TP155-156 misc neutron reflectometry misc X-ray reflectometry misc small-angle neutron scattering misc small-angle X-ray scattering misc molecular dynamics simulations misc scattering length density profile misc Chemical technology misc Chemical engineering
topic_unstemmed	misc TP1-1185 misc TP155-156 misc neutron reflectometry misc X-ray reflectometry misc small-angle neutron scattering misc small-angle X-ray scattering misc molecular dynamics simulations misc scattering length density profile misc Chemical technology misc Chemical engineering
topic_browse	misc TP1-1185 misc TP155-156 misc neutron reflectometry misc X-ray reflectometry misc small-angle neutron scattering misc small-angle X-ray scattering misc molecular dynamics simulations misc scattering length density profile misc Chemical technology misc Chemical engineering
format_facet	Elektronische Aufsätze Aufsätze Elektronische Ressource
format_main_str_mv	Text Zeitschrift/Artikel
carriertype_str_mv	cr
hierarchy_parent_title	Membranes
hierarchy_parent_id	662495683
hierarchy_top_title	Membranes
isfreeaccess_txt	true
familylinks_str_mv	(DE-627)662495683 (DE-600)2614641-1
title	Mutually Beneficial Combination of Molecular Dynamics Computer Simulations and Scattering Experiments
ctrlnum	(DE-627)DOAJ015149072 (DE-599)DOAJ0dedfdc1bf854cfab2645adb8aa34790
title_full	Mutually Beneficial Combination of Molecular Dynamics Computer Simulations and Scattering Experiments
author_sort	Nebojša Zec
journal	Membranes
journalStr	Membranes
callnumber-first-code	T
lang_code	eng
isOA_bool	true
recordtype	marc
publishDateSort	2021
contenttype_str_mv	txt
author_browse	Nebojša Zec Gaetano Mangiapia Alex C. Hendry Robert Barker Alexandros Koutsioubas Henrich Frielinghaus Mario Campana José Luis Ortega-Roldan Sebastian Busch Jean-François Moulin
container_volume	11
class	TP1-1185 TP155-156
format_se	Elektronische Aufsätze
author-letter	Nebojša Zec
doi_str_mv	10.3390/membranes11070507
author2-role	verfasserin
title_sort	mutually beneficial combination of molecular dynamics computer simulations and scattering experiments
callnumber	TP1-1185
title_auth	Mutually Beneficial Combination of Molecular Dynamics Computer Simulations and Scattering Experiments
abstract	We showcase the combination of experimental neutron scattering data and molecular dynamics (MD) simulations for exemplary phospholipid membrane systems. Neutron and X-ray reflectometry and small-angle scattering measurements are determined by the scattering length density profile in real space, but it is not usually possible to retrieve this profile unambiguously from the data alone. MD simulations predict these density profiles, but they require experimental control. Both issues can be addressed simultaneously by cross-validating scattering data and MD results. The strengths and weaknesses of each technique are discussed in detail with the aim of optimizing the opportunities provided by this combination.
abstractGer	We showcase the combination of experimental neutron scattering data and molecular dynamics (MD) simulations for exemplary phospholipid membrane systems. Neutron and X-ray reflectometry and small-angle scattering measurements are determined by the scattering length density profile in real space, but it is not usually possible to retrieve this profile unambiguously from the data alone. MD simulations predict these density profiles, but they require experimental control. Both issues can be addressed simultaneously by cross-validating scattering data and MD results. The strengths and weaknesses of each technique are discussed in detail with the aim of optimizing the opportunities provided by this combination.
abstract_unstemmed	We showcase the combination of experimental neutron scattering data and molecular dynamics (MD) simulations for exemplary phospholipid membrane systems. Neutron and X-ray reflectometry and small-angle scattering measurements are determined by the scattering length density profile in real space, but it is not usually possible to retrieve this profile unambiguously from the data alone. MD simulations predict these density profiles, but they require experimental control. Both issues can be addressed simultaneously by cross-validating scattering data and MD results. The strengths and weaknesses of each technique are discussed in detail with the aim of optimizing the opportunities provided by this combination.
collection_details	GBV_USEFLAG_A SYSFLAG_A GBV_DOAJ GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_39 GBV_ILN_40 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_95 GBV_ILN_105 GBV_ILN_110 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_206 GBV_ILN_213 GBV_ILN_230 GBV_ILN_285 GBV_ILN_293 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2031 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2057 GBV_ILN_2061 GBV_ILN_2108 GBV_ILN_2111 GBV_ILN_2119 GBV_ILN_2190 GBV_ILN_4012 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4249 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4338 GBV_ILN_4367 GBV_ILN_4700
container_issue	7, p 507
title_short	Mutually Beneficial Combination of Molecular Dynamics Computer Simulations and Scattering Experiments
url	https://doi.org/10.3390/membranes11070507 https://doaj.org/article/0dedfdc1bf854cfab2645adb8aa34790 https://www.mdpi.com/2077-0375/11/7/507 https://doaj.org/toc/2077-0375
remote_bool	true
author2	Gaetano Mangiapia Alex C. Hendry Robert Barker Alexandros Koutsioubas Henrich Frielinghaus Mario Campana José Luis Ortega-Roldan Sebastian Busch Jean-François Moulin
author2Str	Gaetano Mangiapia Alex C. Hendry Robert Barker Alexandros Koutsioubas Henrich Frielinghaus Mario Campana José Luis Ortega-Roldan Sebastian Busch Jean-François Moulin
ppnlink	662495683
callnumber-subject	TP - Chemical Technology
mediatype_str_mv	c
isOA_txt	true
hochschulschrift_bool	false
doi_str	10.3390/membranes11070507
callnumber-a	TP1-1185
up_date	2024-07-04T01:48:10.358Z
_version_	1803611212729024512
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">DOAJ015149072</controlfield><controlfield tag="003">DE-627</controlfield><controlfield tag="005">20240412165806.0</controlfield><controlfield tag="007">cr uuu---uuuuu</controlfield><controlfield tag="008">230226s2021 xx \|\|\|\|\|o 00\| \|\|eng c</controlfield><datafield tag="024" ind1="7" ind2=" "><subfield code="a">10.3390/membranes11070507</subfield><subfield code="2">doi</subfield></datafield><datafield tag="035" ind1=" " ind2=" "><subfield code="a">(DE-627)DOAJ015149072</subfield></datafield><datafield tag="035" ind1=" " ind2=" "><subfield code="a">(DE-599)DOAJ0dedfdc1bf854cfab2645adb8aa34790</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">rakwb</subfield></datafield><datafield tag="041" ind1=" " ind2=" "><subfield code="a">eng</subfield></datafield><datafield tag="050" ind1=" " ind2="0"><subfield code="a">TP1-1185</subfield></datafield><datafield tag="050" ind1=" " ind2="0"><subfield code="a">TP155-156</subfield></datafield><datafield tag="100" ind1="0" ind2=" "><subfield code="a">Nebojša Zec</subfield><subfield code="e">verfasserin</subfield><subfield code="4">aut</subfield></datafield><datafield tag="245" ind1="1" ind2="0"><subfield code="a">Mutually Beneficial Combination of Molecular Dynamics Computer Simulations and Scattering Experiments</subfield></datafield><datafield tag="264" ind1=" " ind2="1"><subfield code="c">2021</subfield></datafield><datafield tag="336" ind1=" " ind2=" "><subfield code="a">Text</subfield><subfield code="b">txt</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">We showcase the combination of experimental neutron scattering data and molecular dynamics (MD) simulations for exemplary phospholipid membrane systems. Neutron and X-ray reflectometry and small-angle scattering measurements are determined by the scattering length density profile in real space, but it is not usually possible to retrieve this profile unambiguously from the data alone. MD simulations predict these density profiles, but they require experimental control. Both issues can be addressed simultaneously by cross-validating scattering data and MD results. The strengths and weaknesses of each technique are discussed in detail with the aim of optimizing the opportunities provided by this combination.</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">neutron reflectometry</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">X-ray reflectometry</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">small-angle neutron scattering</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">small-angle X-ray scattering</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">molecular dynamics simulations</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">scattering length density profile</subfield></datafield><datafield tag="653" ind1=" " ind2="0"><subfield code="a">Chemical technology</subfield></datafield><datafield tag="653" ind1=" " ind2="0"><subfield code="a">Chemical engineering</subfield></datafield><datafield tag="700" ind1="0" ind2=" "><subfield code="a">Gaetano Mangiapia</subfield><subfield code="e">verfasserin</subfield><subfield code="4">aut</subfield></datafield><datafield tag="700" ind1="0" ind2=" "><subfield code="a">Alex C. Hendry</subfield><subfield code="e">verfasserin</subfield><subfield code="4">aut</subfield></datafield><datafield tag="700" ind1="0" ind2=" "><subfield code="a">Robert Barker</subfield><subfield code="e">verfasserin</subfield><subfield code="4">aut</subfield></datafield><datafield tag="700" ind1="0" ind2=" "><subfield code="a">Alexandros Koutsioubas</subfield><subfield code="e">verfasserin</subfield><subfield code="4">aut</subfield></datafield><datafield tag="700" ind1="0" ind2=" "><subfield code="a">Henrich Frielinghaus</subfield><subfield code="e">verfasserin</subfield><subfield code="4">aut</subfield></datafield><datafield tag="700" ind1="0" ind2=" "><subfield code="a">Mario Campana</subfield><subfield code="e">verfasserin</subfield><subfield code="4">aut</subfield></datafield><datafield tag="700" ind1="0" ind2=" "><subfield code="a">José Luis Ortega-Roldan</subfield><subfield code="e">verfasserin</subfield><subfield code="4">aut</subfield></datafield><datafield tag="700" ind1="0" ind2=" "><subfield code="a">Sebastian Busch</subfield><subfield code="e">verfasserin</subfield><subfield code="4">aut</subfield></datafield><datafield tag="700" ind1="0" ind2=" "><subfield code="a">Jean-François Moulin</subfield><subfield code="e">verfasserin</subfield><subfield code="4">aut</subfield></datafield><datafield tag="773" ind1="0" ind2="8"><subfield code="i">In</subfield><subfield code="t">Membranes</subfield><subfield code="d">MDPI AG, 2011</subfield><subfield code="g">11(2021), 7, p 507</subfield><subfield code="w">(DE-627)662495683</subfield><subfield code="w">(DE-600)2614641-1</subfield><subfield code="x">20770375</subfield><subfield code="7">nnns</subfield></datafield><datafield tag="773" ind1="1" ind2="8"><subfield code="g">volume:11</subfield><subfield code="g">year:2021</subfield><subfield code="g">number:7, p 507</subfield></datafield><datafield tag="856" ind1="4" ind2="0"><subfield code="u">https://doi.org/10.3390/membranes11070507</subfield><subfield code="z">kostenfrei</subfield></datafield><datafield tag="856" ind1="4" ind2="0"><subfield code="u">https://doaj.org/article/0dedfdc1bf854cfab2645adb8aa34790</subfield><subfield code="z">kostenfrei</subfield></datafield><datafield tag="856" ind1="4" ind2="0"><subfield code="u">https://www.mdpi.com/2077-0375/11/7/507</subfield><subfield code="z">kostenfrei</subfield></datafield><datafield tag="856" ind1="4" ind2="2"><subfield code="u">https://doaj.org/toc/2077-0375</subfield><subfield code="y">Journal toc</subfield><subfield code="z">kostenfrei</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_USEFLAG_A</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">SYSFLAG_A</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_DOAJ</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_39</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_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_95</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_151</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_161</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_170</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_206</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_213</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_230</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_285</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_293</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_2001</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_2005</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2006</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2008</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2009</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2010</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_2031</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_2050</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2055</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_2057</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_2108</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_2119</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_4012</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_4249</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_4306</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4307</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_4322</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_4325</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_4367</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4700</subfield></datafield><datafield tag="951" ind1=" " ind2=" "><subfield code="a">AR</subfield></datafield><datafield tag="952" ind1=" " ind2=" "><subfield code="d">11</subfield><subfield code="j">2021</subfield><subfield code="e">7, p 507</subfield></datafield></record></collection>
score	7.401636

Nicht das Richtige dabei?

Schreiben Sie uns!

Mutually Beneficial Combination of Molecular Dynamics Computer Simulations and Scattering Experiments

Nicht das Richtige dabei?

Zugang & Verfügbarkeit

Vorhandene Bände

Nicht das Richtige dabei?