Item type |
itemtype_ver1(1) |
公開日 |
2022-09-14 |
タイトル |
|
|
タイトル |
Computational Study on the Thermal Conductivity of a Protein |
|
言語 |
en |
著者 |
Yamato, Takahisa
Wang, Tingting
Sugiura, Wataru
Laprévote, Olivier
Katagiri, Takahiro
|
アクセス権 |
|
|
アクセス権 |
open access |
|
アクセス権URI |
http://purl.org/coar/access_right/c_abf2 |
権利 |
|
|
言語 |
en |
|
権利情報 |
This document is the Accepted Manuscript version of a Published Work that appeared in final form in [The Journal of Physical Chemistry B], copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see [https://pubs.acs.org/articlesonrequest/AOR-JBDUK39922EH2BNDVBVC].” |
内容記述 |
|
|
内容記述 |
Protein molecules are thermally fluctuating and tightly packed amino acid residues strongly interact with each other. Such interactions are characterized in terms of heat current at the atomic level. We calculated the thermal conductivity of a small globular protein, villin headpiece subdomain, based on the linear response theory using equilibrium molecular dynamics simulation. The value of its thermal conductivity was 0.3 ± 0.01 [W m^–1 K^–1], which is in good agreement with experimental and computational studies on the other proteins in the literature. Heat current along the main chain was dominated by local vibrations in the polypeptide bonds, with amide I, II, III, and A bands on the Fourier transform of the heat current autocorrelation function. |
|
言語 |
en |
|
内容記述タイプ |
Abstract |
出版者 |
|
|
言語 |
en |
|
出版者 |
ACS Publications |
言語 |
|
|
言語 |
eng |
資源タイプ |
|
|
資源タイプresource |
http://purl.org/coar/resource_type/c_6501 |
|
タイプ |
journal article |
出版タイプ |
|
|
出版タイプ |
AM |
|
出版タイプResource |
http://purl.org/coar/version/c_ab4af688f83e57aa |
関連情報 |
|
|
関連タイプ |
isVersionOf |
|
|
識別子タイプ |
DOI |
|
|
関連識別子 |
https://doi.org/10.1021/acs.jpcb.2c00958 |
収録物識別子 |
|
|
収録物識別子タイプ |
PISSN |
|
収録物識別子 |
1520-6106 |
書誌情報 |
en : The Journal of Physical Chemistry B
巻 126,
号 16,
p. 3029-3036,
発行日 2022-04-28
|
ファイル公開日 |
|
|
日付 |
2023-04-28 |
|
日付タイプ |
Available |