An analytical derivation of the locally enhanced sampling approximation

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	Zheng, WM; Zheng, Q; Zheng, WM , ACAD SINICA,INST THEORET PHYS,POB 2735,BEIJING 100080,PEOPLES R CHINA.
	An analytical derivation of the locally enhanced sampling approximation
发表期刊	JOURNAL OF CHEMICAL PHYSICS (IF:2.843[JCR-2017],2.743[5-Year])
关键词	Time-dependent Hartree Ligand Diffusion Mean-field Molecular-dynamics Side-chains Protein Leghemoglobin Myoglobin Recombination Conformations
摘要	The locally enhanced sampling (LES) approximation used in molecular modeling is analytically derived for a simple quadratic energy function. Starting With multiple copies of full protein-ligand complexes the thermodynamic probability distribution is reduced to that of a complex with a single protein and multiple ligands. The reduction of the protein phase space and the Hamiltonian obtained from the reduction suggest a new LES formalism, whose definition and interpretation are closely related to, but different from the traditional ones. One characteristic of the new formalism is that it is free from the inherent temperature disparity of the traditional LES. The error involved in the LES approximation is identified as the truncation of an induced inter-ligand interaction in the reduced Hamiltonian. This truncated term contains important information on the correlation between the protein intra-molecular and the protein-ligand inter-molecular interactions. These results may provide insight and guidance for interpreting and improving the LES simulations. (C) 1997 American Institute of Physics.
	1997
ISSN	0021-9606
卷号	106 期号:3 页码:1191-1194
学科领域	Physics
收录类别	SCI
文献类型	期刊论文
条目标识符	http://ir.itp.ac.cn/handle/311006/12525
专题	SCI期刊论文
通讯作者	Zheng, WM , ACAD SINICA,INST THEORET PHYS,POB 2735,BEIJING 100080,PEOPLES R CHINA.
推荐引用方式 GB/T 7714	Zheng, WM,Zheng, Q,Zheng, WM , ACAD SINICA,INST THEORET PHYS,POB 2735,BEIJING 100080,PEOPLES R CHINA.. An analytical derivation of the locally enhanced sampling approximation[J]. JOURNAL OF CHEMICAL PHYSICS,1997,106(3):1191-1194.
APA	Zheng, WM,Zheng, Q,&Zheng, WM , ACAD SINICA,INST THEORET PHYS,POB 2735,BEIJING 100080,PEOPLES R CHINA..(1997).An analytical derivation of the locally enhanced sampling approximation.JOURNAL OF CHEMICAL PHYSICS,106(3),1191-1194.
MLA	Zheng, WM,et al."An analytical derivation of the locally enhanced sampling approximation".JOURNAL OF CHEMICAL PHYSICS 106.3(1997):1191-1194.

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