Computational Study on the Thermal Conductivity of a ProteinClick to copy article linkArticle link copied!
- Takahisa Yamato*Takahisa Yamato*Email: [email protected]Graduate School of Science, Nagoya University, Furo-cho, Chikusa-ku, Nagoya 464-8602, JapanMore by Takahisa Yamato
- Tingting WangTingting WangGraduate School of Science, Nagoya University, Furo-cho, Chikusa-ku, Nagoya 464-8602, JapanMore by Tingting Wang
- Wataru SugiuraWataru SugiuraGraduate School of Science, Nagoya University, Furo-cho, Chikusa-ku, Nagoya 464-8602, JapanMore by Wataru Sugiura
- Olivier LaprévoteOlivier LaprévoteGraduate School of Science, Nagoya University, Furo-cho, Chikusa-ku, Nagoya 464-8602, JapanMore by Olivier Laprévote
- Takahiro KatagiriTakahiro KatagiriInformation Technology Center, Nagoya University, Furo-cho, Chikusa-ku, Nagoya 464-8601, JapanMore by Takahiro Katagiri
Abstract
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.
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