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1
Gaussian accelerated molecular dynamics (GaMD): principles and applications.高斯加速分子动力学（GaMD）：原理与应用
Wiley Interdiscip Rev Comput Mol Sci. 2021 Sep-Oct;11(5). doi: 10.1002/wcms.1521. Epub 2021 Mar 1.
2
Multiscale modeling of genome organization with maximum entropy optimization.基于最大熵优化的基因组组织的多尺度建模。
J Chem Phys. 2021 Jul 7;155(1):010901. doi: 10.1063/5.0044150.
3
The amyloid hypothesis of Alzheimer's disease at 25 years.阿尔茨海默病淀粉样蛋白假说25年回顾
EMBO Mol Med. 2016 Jun 1;8(6):595-608. doi: 10.15252/emmm.201606210. Print 2016 Jun.
4
The MARTINI Coarse-Grained Force Field: Extension to Proteins.MARTINI 粗粒化力场：在蛋白质中的扩展。
J Chem Theory Comput. 2008 May;4(5):819-34. doi: 10.1021/ct700324x.
5
Markov state models of biomolecular conformational dynamics.生物分子构象动力学的马尔可夫状态模型。
Curr Opin Struct Biol. 2014 Apr;25:135-44. doi: 10.1016/j.sbi.2014.04.002. Epub 2014 May 16.
6
Markov state model reveals folding and functional dynamics in ultra-long MD trajectories.马科夫状态模型揭示了超长 MD 轨迹中的折叠和功能动力学。
J Am Chem Soc. 2011 Nov 16;133(45):18413-9. doi: 10.1021/ja207470h. Epub 2011 Oct 26.
7
Proteins with weakly funneled energy landscapes challenge the classical structure-function paradigm.具有弱漏斗状能量景观的蛋白质对经典的结构-功能范式提出了挑战。
Proc Natl Acad Sci U S A. 2008 Sep 23;105(38):14237-8. doi: 10.1073/pnas.0807977105. Epub 2008 Sep 17.
8
Replica exchange with solute tempering: a method for sampling biological systems in explicit water.溶质回火复制交换法：一种在显式水中对生物系统进行采样的方法。
Proc Natl Acad Sci U S A. 2005 Sep 27;102(39):13749-54. doi: 10.1073/pnas.0506346102. Epub 2005 Sep 19.
9
Escaping free-energy minima.逃离自由能最小值。
Proc Natl Acad Sci U S A. 2002 Oct 1;99(20):12562-6. doi: 10.1073/pnas.202427399. Epub 2002 Sep 23.
10
Molecular dynamics simulations of biomolecules.生物分子的分子动力学模拟
Nat Struct Biol. 2002 Sep;9(9):646-52. doi: 10.1038/nsb0902-646.

Editorial: Advanced Sampling and Modeling in Molecular Simulations for Slow and Large-Scale Biomolecular Dynamics.

作者信息

Chu Xiakun, Wang Yong, Tian Pengfei, Li Wenfei, Mercadante Davide

机构信息

Department of Chemistry, State University of New York, Stony Brook, NY, United States.

College of Life Sciences, Shanghai Institute for Advanced Study, Institute of Quantitative Biology, Zhejiang University, Hangzhou, China.

出版信息

Front Mol Biosci. 2021 Nov 12;8:795991. doi: 10.3389/fmolb.2021.795991. eCollection 2021.

DOI:10.3389/fmolb.2021.795991
PMID:34869608
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC8633950/
Abstract
摘要