Comparison of three enveloping distribution sampling hamiltonians for the estimation of multiple free energy differences from a single simulation

Journal of Computational Chemistry

Volumn 30, Issue 11, 2009, Pages 1664-1679

  Christ, Clara D ^a   Van Gunsteren, Wilfred F ^a  

^a ETH ZURICH   (Switzerland)

Author keywords

Cyclodextrin; Enveloping distribution sampling; Free energy calculations; Importance sampling; Ligand binding; Molecular simulation

Indexed keywords

CYCLODEXTRINS; FREE ENERGY; HAMILTONIANS; LIGANDS; WAVE FUNCTIONS;

CONFIGURATION SPACE; FREE-ENERGY CALCULATIONS; FREE-ENERGY DIFFERENCE; LIGAND BINDING; MINIMUM SPANNING TREES; MOLECULAR SIMULATIONS; THERMODYNAMIC INTEGRATION; UMBRELLA SAMPLING;

IMPORTANCE SAMPLING;

EID: 67650506895     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.21325     Document Type: Article

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