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Journal of Computational Chemistry

Volumn 32, Issue 16, 2011, Pages 3423-3432

Applying efficient implicit nongeometric constraints in alchemical free energy simulations

(2) Knight, Jennifer L a Brooks III, Charles L a

a UNIVERSITY OF MICHIGAN (United States)

Author keywords

dynamics; dynamics; constraint

Indexed keywords

ALCHEMICAL FREE ENERGY SIMULATIONS; CONSTRAINT; DYNAMIC VARIABLES; DYNAMICS SIMULATION; FREE ENERGY PERTURBATION SIMULATION; FUNCTIONAL FORMS; GEOMETRIC CONSTRAINT; IMPROVED CONVERGENCE; MODEL SYSTEM; MOLECULAR DYNAMICS SIMULATIONS; MULTI-SITE; STABLE SIMULATION; TIME STEP;

DYNAMICS; MOLECULAR DYNAMICS;

FREE ENERGY;

ALGORITHM; ARTICLE; MOLECULAR DYNAMICS; THERMODYNAMICS;

ALGORITHMS; MOLECULAR DYNAMICS SIMULATION; THERMODYNAMICS;

EID: 80052811290 PISSN: 01928651 EISSN: 1096987X Source Type: Journal
DOI: 10.1002/jcc.21921 Document Type: Article

Times cited : (43)

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