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An analytical derivation of the locally enhanced sampling approximation
Zheng, WM; Zheng, Q; Zheng, WM , ACAD SINICA,INST THEORET PHYS,POB 2735,BEIJING 100080,PEOPLES R CHINA.
1997
发表期刊JOURNAL OF CHEMICAL PHYSICS
ISSN0021-9606
卷号106期号:3页码:1191-1194
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.
部门归属SCIOS NOVA INC,SUNNYVALE,CA 94086
关键词Time-dependent Hartree Ligand Diffusion Mean-field Molecular-dynamics Side-chains Protein Leghemoglobin Myoglobin Recombination Conformations
学科领域Physics
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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
专题理论物理所SCI论文
通讯作者Zheng, WM , ACAD SINICA,INST THEORET PHYS,POB 2735,BEIJING 100080,PEOPLES R CHINA.
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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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