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Structural versus energetic approaches for protein conformational entropy

Authors
Chong, Song-HoHam, Sihyun
Issue Date
May-2015
Publisher
ELSEVIER SCIENCE BV
Citation
CHEMICAL PHYSICS LETTERS, v.627, pp 90 - 95
Pages
6
Journal Title
CHEMICAL PHYSICS LETTERS
Volume
627
Start Page
90
End Page
95
URI
https://scholarworks.sookmyung.ac.kr/handle/2020.sw.sookmyung/10532
DOI
10.1016/j.cplett.2015.03.047
ISSN
0009-2614
1873-4448
Abstract
Accurate estimation of conformational entropy for complex biomolecules remains a challenge in chemical physics. The most popular quasiharmonic method assumes a multivariate Gaussian distribution of protein structural fluctuations, while a recently proposed energetic approach assumes a Gaussian distribution of the solvent-averaged effective energy. Here we examine the fundamental assumptions in these approaches, and demonstrate that the conventional structural approach yields unreliable estimate of conformational entropy due to inherent anharmonicities associated with the presence of multiple local energy wells, whereas the energetic approach retains efficacy since those energy wells sample similar values of the effective energy. (C) 2015 Elsevier B.V. All rights reserved.
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