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蛋白质可转移粗粒度建模的最新进展。

Recent advances in transferable coarse-grained modeling of proteins.

作者信息

Kar Parimal, Feig Michael

机构信息

Department of Biochemistry and Molecular Biology, Michigan State University, East Lansing, Michigan, USA.

Department of Biochemistry and Molecular Biology, Michigan State University, East Lansing, Michigan, USA; Department of Chemistry, Michigan State University, East Lansing, Michigan, USA.

出版信息

Adv Protein Chem Struct Biol. 2014;96:143-80. doi: 10.1016/bs.apcsb.2014.06.005. Epub 2014 Aug 24.

Abstract

Computer simulations are indispensable tools for studying the structure and dynamics of biological macromolecules. Biochemical processes occur on different scales of length and time. Atomistic simulations cannot cover the relevant spatiotemporal scales at which the cellular processes occur. To address this challenge, coarse-grained (CG) modeling of the biological systems is employed. Over the last few years, many CG models for proteins continue to be developed. However, many of them are not transferable with respect to different systems and different environments. In this review, we discuss those CG protein models that are transferable and that retain chemical specificity. We restrict ourselves to CG models of soluble proteins only. We also briefly review recent progress made in the multiscale hybrid all-atom/CG simulations of proteins.

摘要

计算机模拟是研究生物大分子结构和动力学不可或缺的工具。生化过程发生在不同的长度和时间尺度上。原子模拟无法涵盖细胞过程发生的相关时空尺度。为应对这一挑战,人们采用了生物系统的粗粒度(CG)建模方法。在过去几年中,许多针对蛋白质的CG模型不断被开发出来。然而,其中许多模型在不同系统和不同环境下不可转移。在本综述中,我们讨论那些可转移且保留化学特异性的CG蛋白质模型。我们仅关注可溶性蛋白质的CG模型。我们还简要回顾了蛋白质多尺度混合全原子/CG模拟方面的最新进展。

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