Basic ingredients of free energy calculations: A review

Journal of Computational Chemistry

Volumn 31, Issue 8, 2010, Pages 1569-1582

  Christ, Clara D ^a   Mark, Alan E ^b   Van Gunsteren, Wilfred F ^a  

^a ETH ZURICH   (Switzerland)

^b UNIVERSITY OF QUEENSLAND   (Australia)

Author keywords

Affinity; Free energy; Molecular simulation; Sampling

Indexed keywords

DEGREES OF FREEDOM (MECHANICS); HAMILTONIANS; IMPORTANCE SAMPLING; SAMPLING;

ADIABATIC DECOUPLING; AFFINITY; FREE-ENERGY CALCULATIONS; FREE-ENERGY DIFFERENCE; MOLECULAR CONFIGURATIONS; MOLECULAR SIMULATIONS; NUMBER OF DEGREES OF FREEDOM; TRANSITION PROBABILITIES;

FREE ENERGY;

EID: 77952390528     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.21450     Document Type: Review

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