Improving the efficiency and reliability of free energy perturbation calculations using overlap sampling methods

Journal of Computational Chemistry

Volumn 25, Issue 1, 2004, Pages 28-40

  Lu, Nandou ^a   Kofke, David A ^b   Woolf, Thomas B ^a  

^a JOHNS HOPKINS UNIVERSITY SCHOOL OF MEDICINE   (United States)

^b the State University of New York   (United States)

Author keywords

Alchemical transformation; Free energy simulation; Overlap sampling; Perturbation calculation

Indexed keywords

ALGORITHMS; COMPUTER SIMULATION; ENERGY EFFICIENCY; HYDROCARBONS; MOLECULAR STRUCTURE; OPTIMIZATION; PERTURBATION TECHNIQUES; PHASE SPACE METHODS; PHASE TRANSITIONS; SAMPLING;

ALCHEMICAL TRANSFORMATIONS; FREE ENERGY PERTURBATION CALCULATIONS; OVERLAP SAMPLING METHODS; REVERSE FREE ENERGY PERTURBATION;

FREE ENERGY;

EID: 0345763766     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/jcc.10369     Document Type: Article

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