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Volumn 115, Issue 3, 2011, Pages 507-521

A generalized free energy perturbation theory accounting for end states with differing configuration space volume

Author keywords

[No Author keywords available]

Indexed keywords

MAPPING; MONTE CARLO METHODS; PERTURBATION TECHNIQUES; PROBABILITY DISTRIBUTIONS; STOCHASTIC SYSTEMS; WAVE FUNCTIONS;

EID: 78751659891     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp1093838     Document Type: Article
Times cited : (6)

References (43)
  • 9
    • 84906389917 scopus 로고    scopus 로고
    • GMCT Monte Carlo simulation software for macromolecular receptors with multiple ligands, membrane potential and conformational flexibility", to be submitted for publication.
    • Ullmann, R. T.; Essigke, T.; Ullmann, G. M. "GMCT Monte Carlo simulation software for macromolecular receptors with multiple ligands, membrane potential and conformational flexibility", to be submitted for publication.
    • Ullmann, R.T.1    Essigke, T.2    Ullmann, G.M.3
  • 32
    • 84906361623 scopus 로고    scopus 로고
    • From Figure 3 b it can be seen that the probability distributions of the two ensembles have very little overlap. In terms of efficiency of a FEP simulation with the Zwanzig equation, however, it would have been much better to reverse the ordering (1 is mapped to 46, 2 to 45,..). This mapping would result in a much better overlap of the probability distributions, and consequently in a much smaller variance of the free energy estimate obtained from such a simulation. (11, 14, 15, 20)
    • From Figure 3 b it can be seen that the probability distributions of the two ensembles have very little overlap. In terms of efficiency of a FEP simulation with the Zwanzig equation, however, it would have been much better to reverse the ordering (1 is mapped to 46, 2 to 45,...). This mapping would result in a much better overlap of the probability distributions, and consequently in a much smaller variance of the free energy estimate obtained from such a simulation. (11, 14, 15, 20)


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.