Simulation of the T-jump triggered unfolding and thermal unfolding vibrational spectroscopy related to polypeptides conformation fluctuation
Abstract We review in this article our recent simulation works on modeling peptide T-jump and thermal unfolding Fourier transform infrared spectroscopy (FTIR) and two-dimensional infrared (2DIR) spectra. The theoretical and computational techniques used, including Markov state model (MSM), integrate...
Ausführliche Beschreibung
Autor*in: |
Chen, Xian [verfasserIn] Wu, Tianmin [verfasserIn] Chen, Zhe-Ning [verfasserIn] Jin, Tan [verfasserIn] Zhuang, Wei [verfasserIn] Zheng, Yisong [verfasserIn] |
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E-Artikel |
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Sprache: |
Englisch |
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2017 |
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Enthalten in: Science in China - Asheville, NC : Science in China Press, 1995, 60(2017), 8 vom: 13. Juli, Seite 1115-1129 |
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Übergeordnetes Werk: |
volume:60 ; year:2017 ; number:8 ; day:13 ; month:07 ; pages:1115-1129 |
Links: |
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DOI / URN: |
10.1007/s11426-016-9055-3 |
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SPR019177208 |
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10.1007/s11426-016-9055-3 doi (DE-627)SPR019177208 (SPR)s11426-016-9055-3-e DE-627 ger DE-627 rakwb eng 540 550 570 ASE 35.00 bkl Chen, Xian verfasserin aut Simulation of the T-jump triggered unfolding and thermal unfolding vibrational spectroscopy related to polypeptides conformation fluctuation 2017 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Abstract We review in this article our recent simulation works on modeling peptide T-jump and thermal unfolding Fourier transform infrared spectroscopy (FTIR) and two-dimensional infrared (2DIR) spectra. The theoretical and computational techniques used, including Markov state model (MSM), integrated tempering sampling (ITS) and nonlinear exciton propagation (NEP), are first briefly introduced. The protocols for simulating the thermal unfolding as well as T-jump unfolding are then summarized in details. The simulated spectral features, such as the intensity and ellipticity, are demonstrated to agree well with the experimental observations. polypeptides (dpeaa)DE-He213 amide vibration (dpeaa)DE-He213 nonlinear response (dpeaa)DE-He213 MSMs (dpeaa)DE-He213 -jump (dpeaa)DE-He213 implicit solvent model (dpeaa)DE-He213 ITS (dpeaa)DE-He213 2DIR (dpeaa)DE-He213 folding landscape (dpeaa)DE-He213 Wu, Tianmin verfasserin aut Chen, Zhe-Ning verfasserin aut Jin, Tan verfasserin aut Zhuang, Wei verfasserin aut Zheng, Yisong verfasserin aut Enthalten in Science in China Asheville, NC : Science in China Press, 1995 60(2017), 8 vom: 13. Juli, Seite 1115-1129 (DE-627)327310405 (DE-600)2043454-6 1862-2771 nnns volume:60 year:2017 number:8 day:13 month:07 pages:1115-1129 https://dx.doi.org/10.1007/s11426-016-9055-3 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER SSG-OLC-PHA GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 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_120 GBV_ILN_138 GBV_ILN_152 GBV_ILN_161 GBV_ILN_171 GBV_ILN_187 GBV_ILN_224 GBV_ILN_250 GBV_ILN_281 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 35.00 ASE AR 60 2017 8 13 07 1115-1129 |
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10.1007/s11426-016-9055-3 doi (DE-627)SPR019177208 (SPR)s11426-016-9055-3-e DE-627 ger DE-627 rakwb eng 540 550 570 ASE 35.00 bkl Chen, Xian verfasserin aut Simulation of the T-jump triggered unfolding and thermal unfolding vibrational spectroscopy related to polypeptides conformation fluctuation 2017 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Abstract We review in this article our recent simulation works on modeling peptide T-jump and thermal unfolding Fourier transform infrared spectroscopy (FTIR) and two-dimensional infrared (2DIR) spectra. The theoretical and computational techniques used, including Markov state model (MSM), integrated tempering sampling (ITS) and nonlinear exciton propagation (NEP), are first briefly introduced. The protocols for simulating the thermal unfolding as well as T-jump unfolding are then summarized in details. The simulated spectral features, such as the intensity and ellipticity, are demonstrated to agree well with the experimental observations. polypeptides (dpeaa)DE-He213 amide vibration (dpeaa)DE-He213 nonlinear response (dpeaa)DE-He213 MSMs (dpeaa)DE-He213 -jump (dpeaa)DE-He213 implicit solvent model (dpeaa)DE-He213 ITS (dpeaa)DE-He213 2DIR (dpeaa)DE-He213 folding landscape (dpeaa)DE-He213 Wu, Tianmin verfasserin aut Chen, Zhe-Ning verfasserin aut Jin, Tan verfasserin aut Zhuang, Wei verfasserin aut Zheng, Yisong verfasserin aut Enthalten in Science in China Asheville, NC : Science in China Press, 1995 60(2017), 8 vom: 13. Juli, Seite 1115-1129 (DE-627)327310405 (DE-600)2043454-6 1862-2771 nnns volume:60 year:2017 number:8 day:13 month:07 pages:1115-1129 https://dx.doi.org/10.1007/s11426-016-9055-3 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER SSG-OLC-PHA GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 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_120 GBV_ILN_138 GBV_ILN_152 GBV_ILN_161 GBV_ILN_171 GBV_ILN_187 GBV_ILN_224 GBV_ILN_250 GBV_ILN_281 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 35.00 ASE AR 60 2017 8 13 07 1115-1129 |
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10.1007/s11426-016-9055-3 doi (DE-627)SPR019177208 (SPR)s11426-016-9055-3-e DE-627 ger DE-627 rakwb eng 540 550 570 ASE 35.00 bkl Chen, Xian verfasserin aut Simulation of the T-jump triggered unfolding and thermal unfolding vibrational spectroscopy related to polypeptides conformation fluctuation 2017 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Abstract We review in this article our recent simulation works on modeling peptide T-jump and thermal unfolding Fourier transform infrared spectroscopy (FTIR) and two-dimensional infrared (2DIR) spectra. The theoretical and computational techniques used, including Markov state model (MSM), integrated tempering sampling (ITS) and nonlinear exciton propagation (NEP), are first briefly introduced. The protocols for simulating the thermal unfolding as well as T-jump unfolding are then summarized in details. The simulated spectral features, such as the intensity and ellipticity, are demonstrated to agree well with the experimental observations. polypeptides (dpeaa)DE-He213 amide vibration (dpeaa)DE-He213 nonlinear response (dpeaa)DE-He213 MSMs (dpeaa)DE-He213 -jump (dpeaa)DE-He213 implicit solvent model (dpeaa)DE-He213 ITS (dpeaa)DE-He213 2DIR (dpeaa)DE-He213 folding landscape (dpeaa)DE-He213 Wu, Tianmin verfasserin aut Chen, Zhe-Ning verfasserin aut Jin, Tan verfasserin aut Zhuang, Wei verfasserin aut Zheng, Yisong verfasserin aut Enthalten in Science in China Asheville, NC : Science in China Press, 1995 60(2017), 8 vom: 13. Juli, Seite 1115-1129 (DE-627)327310405 (DE-600)2043454-6 1862-2771 nnns volume:60 year:2017 number:8 day:13 month:07 pages:1115-1129 https://dx.doi.org/10.1007/s11426-016-9055-3 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER SSG-OLC-PHA GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 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_120 GBV_ILN_138 GBV_ILN_152 GBV_ILN_161 GBV_ILN_171 GBV_ILN_187 GBV_ILN_224 GBV_ILN_250 GBV_ILN_281 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 35.00 ASE AR 60 2017 8 13 07 1115-1129 |
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10.1007/s11426-016-9055-3 doi (DE-627)SPR019177208 (SPR)s11426-016-9055-3-e DE-627 ger DE-627 rakwb eng 540 550 570 ASE 35.00 bkl Chen, Xian verfasserin aut Simulation of the T-jump triggered unfolding and thermal unfolding vibrational spectroscopy related to polypeptides conformation fluctuation 2017 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Abstract We review in this article our recent simulation works on modeling peptide T-jump and thermal unfolding Fourier transform infrared spectroscopy (FTIR) and two-dimensional infrared (2DIR) spectra. The theoretical and computational techniques used, including Markov state model (MSM), integrated tempering sampling (ITS) and nonlinear exciton propagation (NEP), are first briefly introduced. The protocols for simulating the thermal unfolding as well as T-jump unfolding are then summarized in details. The simulated spectral features, such as the intensity and ellipticity, are demonstrated to agree well with the experimental observations. polypeptides (dpeaa)DE-He213 amide vibration (dpeaa)DE-He213 nonlinear response (dpeaa)DE-He213 MSMs (dpeaa)DE-He213 -jump (dpeaa)DE-He213 implicit solvent model (dpeaa)DE-He213 ITS (dpeaa)DE-He213 2DIR (dpeaa)DE-He213 folding landscape (dpeaa)DE-He213 Wu, Tianmin verfasserin aut Chen, Zhe-Ning verfasserin aut Jin, Tan verfasserin aut Zhuang, Wei verfasserin aut Zheng, Yisong verfasserin aut Enthalten in Science in China Asheville, NC : Science in China Press, 1995 60(2017), 8 vom: 13. Juli, Seite 1115-1129 (DE-627)327310405 (DE-600)2043454-6 1862-2771 nnns volume:60 year:2017 number:8 day:13 month:07 pages:1115-1129 https://dx.doi.org/10.1007/s11426-016-9055-3 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER SSG-OLC-PHA GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 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_120 GBV_ILN_138 GBV_ILN_152 GBV_ILN_161 GBV_ILN_171 GBV_ILN_187 GBV_ILN_224 GBV_ILN_250 GBV_ILN_281 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 35.00 ASE AR 60 2017 8 13 07 1115-1129 |
allfieldsSound |
10.1007/s11426-016-9055-3 doi (DE-627)SPR019177208 (SPR)s11426-016-9055-3-e DE-627 ger DE-627 rakwb eng 540 550 570 ASE 35.00 bkl Chen, Xian verfasserin aut Simulation of the T-jump triggered unfolding and thermal unfolding vibrational spectroscopy related to polypeptides conformation fluctuation 2017 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Abstract We review in this article our recent simulation works on modeling peptide T-jump and thermal unfolding Fourier transform infrared spectroscopy (FTIR) and two-dimensional infrared (2DIR) spectra. The theoretical and computational techniques used, including Markov state model (MSM), integrated tempering sampling (ITS) and nonlinear exciton propagation (NEP), are first briefly introduced. The protocols for simulating the thermal unfolding as well as T-jump unfolding are then summarized in details. The simulated spectral features, such as the intensity and ellipticity, are demonstrated to agree well with the experimental observations. polypeptides (dpeaa)DE-He213 amide vibration (dpeaa)DE-He213 nonlinear response (dpeaa)DE-He213 MSMs (dpeaa)DE-He213 -jump (dpeaa)DE-He213 implicit solvent model (dpeaa)DE-He213 ITS (dpeaa)DE-He213 2DIR (dpeaa)DE-He213 folding landscape (dpeaa)DE-He213 Wu, Tianmin verfasserin aut Chen, Zhe-Ning verfasserin aut Jin, Tan verfasserin aut Zhuang, Wei verfasserin aut Zheng, Yisong verfasserin aut Enthalten in Science in China Asheville, NC : Science in China Press, 1995 60(2017), 8 vom: 13. Juli, Seite 1115-1129 (DE-627)327310405 (DE-600)2043454-6 1862-2771 nnns volume:60 year:2017 number:8 day:13 month:07 pages:1115-1129 https://dx.doi.org/10.1007/s11426-016-9055-3 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER SSG-OLC-PHA GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 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_120 GBV_ILN_138 GBV_ILN_152 GBV_ILN_161 GBV_ILN_171 GBV_ILN_187 GBV_ILN_224 GBV_ILN_250 GBV_ILN_281 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 35.00 ASE AR 60 2017 8 13 07 1115-1129 |
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<?xml version="1.0" encoding="UTF-8"?><collection xmlns="http://www.loc.gov/MARC21/slim"><record><leader>01000caa a22002652 4500</leader><controlfield tag="001">SPR019177208</controlfield><controlfield tag="003">DE-627</controlfield><controlfield tag="005">20230519081610.0</controlfield><controlfield tag="007">cr uuu---uuuuu</controlfield><controlfield tag="008">201006s2017 xx |||||o 00| ||eng c</controlfield><datafield tag="024" ind1="7" ind2=" "><subfield code="a">10.1007/s11426-016-9055-3</subfield><subfield code="2">doi</subfield></datafield><datafield tag="035" ind1=" " ind2=" "><subfield code="a">(DE-627)SPR019177208</subfield></datafield><datafield tag="035" ind1=" " ind2=" "><subfield code="a">(SPR)s11426-016-9055-3-e</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="082" ind1="0" ind2="4"><subfield code="a">540</subfield><subfield code="a">550</subfield><subfield code="a">570</subfield><subfield code="q">ASE</subfield></datafield><datafield tag="084" ind1=" " ind2=" "><subfield code="a">35.00</subfield><subfield code="2">bkl</subfield></datafield><datafield tag="100" ind1="1" ind2=" "><subfield code="a">Chen, Xian</subfield><subfield code="e">verfasserin</subfield><subfield code="4">aut</subfield></datafield><datafield tag="245" ind1="1" ind2="0"><subfield code="a">Simulation of the T-jump triggered unfolding and thermal unfolding vibrational spectroscopy related to polypeptides conformation fluctuation</subfield></datafield><datafield tag="264" ind1=" " ind2="1"><subfield code="c">2017</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">Abstract We review in this article our recent simulation works on modeling peptide T-jump and thermal unfolding Fourier transform infrared spectroscopy (FTIR) and two-dimensional infrared (2DIR) spectra. 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Chen, Xian ddc 540 bkl 35.00 misc polypeptides misc amide vibration misc nonlinear response misc MSMs misc -jump misc implicit solvent model misc ITS misc 2DIR misc folding landscape Simulation of the T-jump triggered unfolding and thermal unfolding vibrational spectroscopy related to polypeptides conformation fluctuation |
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540 550 570 ASE 35.00 bkl Simulation of the T-jump triggered unfolding and thermal unfolding vibrational spectroscopy related to polypeptides conformation fluctuation polypeptides (dpeaa)DE-He213 amide vibration (dpeaa)DE-He213 nonlinear response (dpeaa)DE-He213 MSMs (dpeaa)DE-He213 -jump (dpeaa)DE-He213 implicit solvent model (dpeaa)DE-He213 ITS (dpeaa)DE-He213 2DIR (dpeaa)DE-He213 folding landscape (dpeaa)DE-He213 |
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simulation of the t-jump triggered unfolding and thermal unfolding vibrational spectroscopy related to polypeptides conformation fluctuation |
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Simulation of the T-jump triggered unfolding and thermal unfolding vibrational spectroscopy related to polypeptides conformation fluctuation |
abstract |
Abstract We review in this article our recent simulation works on modeling peptide T-jump and thermal unfolding Fourier transform infrared spectroscopy (FTIR) and two-dimensional infrared (2DIR) spectra. The theoretical and computational techniques used, including Markov state model (MSM), integrated tempering sampling (ITS) and nonlinear exciton propagation (NEP), are first briefly introduced. The protocols for simulating the thermal unfolding as well as T-jump unfolding are then summarized in details. The simulated spectral features, such as the intensity and ellipticity, are demonstrated to agree well with the experimental observations. |
abstractGer |
Abstract We review in this article our recent simulation works on modeling peptide T-jump and thermal unfolding Fourier transform infrared spectroscopy (FTIR) and two-dimensional infrared (2DIR) spectra. The theoretical and computational techniques used, including Markov state model (MSM), integrated tempering sampling (ITS) and nonlinear exciton propagation (NEP), are first briefly introduced. The protocols for simulating the thermal unfolding as well as T-jump unfolding are then summarized in details. The simulated spectral features, such as the intensity and ellipticity, are demonstrated to agree well with the experimental observations. |
abstract_unstemmed |
Abstract We review in this article our recent simulation works on modeling peptide T-jump and thermal unfolding Fourier transform infrared spectroscopy (FTIR) and two-dimensional infrared (2DIR) spectra. The theoretical and computational techniques used, including Markov state model (MSM), integrated tempering sampling (ITS) and nonlinear exciton propagation (NEP), are first briefly introduced. The protocols for simulating the thermal unfolding as well as T-jump unfolding are then summarized in details. The simulated spectral features, such as the intensity and ellipticity, are demonstrated to agree well with the experimental observations. |
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container_issue |
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title_short |
Simulation of the T-jump triggered unfolding and thermal unfolding vibrational spectroscopy related to polypeptides conformation fluctuation |
url |
https://dx.doi.org/10.1007/s11426-016-9055-3 |
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The theoretical and computational techniques used, including Markov state model (MSM), integrated tempering sampling (ITS) and nonlinear exciton propagation (NEP), are first briefly introduced. The protocols for simulating the thermal unfolding as well as T-jump unfolding are then summarized in details. 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