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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
Source PublicationJOURNAL OF CHEMICAL PHYSICS
KeywordTime-dependent Hartree Ligand Diffusion Mean-field Molecular-dynamics Side-chains Protein Leghemoglobin Myoglobin Recombination Conformations
AbstractThe 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
ISSN0021-9606
Volume106Issue:3Pages:1191-1194
Subject AreaPhysics
Indexed BySCI
Document Type期刊论文
Identifierhttp://ir.itp.ac.cn/handle/311006/12525
Collection理论物理所科研产出_SCI论文
Corresponding AuthorZheng, WM , ACAD SINICA,INST THEORET PHYS,POB 2735,BEIJING 100080,PEOPLES R CHINA.
Recommended Citation
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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