Linear-scaling soft-core scheme for alchemical free energy calculations

Journal of Computational Chemistry

Volumn 33, Issue 1, 2012, Pages 25-33

  Buelens, Floris P ^a   Grubmüller, Helmut ^a  

^a MAX PLANCK INSTITUTE FOR BIOPHYSICAL CHEMISTRY   (Germany)

Author keywords

algorithms; free energy calculation; molecular dynamics; soft core scaling; thermodynamics

Indexed keywords

ALGORITHMS; ATOMS; MOLECULAR DYNAMICS; POTENTIAL ENERGY; THERMODYNAMICS;

AUTOMATED OPTIMIZATION; FREE-ENERGY CALCULATIONS; FREE-ENERGY DIFFERENCE; INTERACTION POTENTIALS; NONBONDED INTERACTION; NONLINEAR DEPENDENCE; NUMERICAL INSTABILITY; SOFT-CORES;

FREE ENERGY;

EID: 80655124507     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.21938     Document Type: Article

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