Challenge of Representing Entropy at Different Levels of Resolution in Molecular Simulation

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• 作者：Wei Huang ; Wilfred F. van Gunsteren
• 刊名：Journal of Physical Chemistry B
• 出版年：2015
• 出版时间：January 22, 2015
• 年：2015
• 卷：119
• 期：3
• 页码：753-763
• 全文大小：525K
• ISSN：1520-5207

文摘

The role of entropic contributions in processes involving biomolecules is illustrated using the process of vaporization or condensation of the solvents water and methanol and the process of polypeptide folding in solution using molecular models at different levels of resolution: subatomic, atomic, supra-atomic, and supramolecular. For the folding process, a 尾-hexapeptide that adopts, as inferred from NMR experiments, both a right-handed 2.7_10/12-helical fold and a left-handed 3₁₄-helical fold in methanol, is used to illustrate the challenge of modeling thermodynamically driven processes at different levels of resolution.