发展马尔科夫态模型理论研究复杂体系构象动力学

来源 :第十三届全国量子化学会议 | 被引量 : 0次 | 上传用户:wlg1991
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  Simulating biologically relevant timescales at atomic resolution is a challenging task since typical atomistic simulations are at least two orders of magnitude shorter.Markov State Models(MSMs),a kinetic network model,built from molecular dynamics(MD)simulations provide one means of overcoming this gap without sacrificing atomic resolution by extracting long time dynamics from short MD simulations through the coarse graining on the phase space and time.
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