Predicting hydration free energies with a hybrid QM/MM approach: An evaluation of implicit and explicit solvation models in SAMPL4

Journal of Computer-Aided Molecular Design

Volumn 28, Issue 3, 2014, Pages 245-257

  König, Gerhard ^a   Pickard, Frank C ^a   Mei, Ye ^a,b   Brooks, Bernard R ^a  

^a NATIONAL HEART LUNG AND BLOOD INSTITUTE   (United States)

^b EAST CHINA NORMAL UNIVERSITY   (China)

Author keywords

Explicit solvent; Hydration free energy calculations; Implicit solvent; Non Boltzmann Bennett; QM MM

Indexed keywords

BIOINFORMATICS; CONFORMATIONS; FREE ENERGY; HYDRATION; MOLECULAR DYNAMICS; PHASE SPACE METHODS; POTENTIAL ENERGY; QUANTUM THEORY; SOLVATION; SOLVENTS;

BOLTZMANN; EXPLICIT SOLVENTS; FREE-ENERGY CALCULATIONS; HYDRATION FREE ENERGIES; HYDRATION FREE ENERGY CALCULATION; IMPLICIT SOLVENT MODEL; IMPLICIT SOLVENTS; NON-BOLTZMANN BENNETT; QUANTUM MECHANICS/MOLECULAR MECHANICS; ROOT-MEAN-SQUARE DEVIATIONS;

ENTROPY;

ACCOUNTING; ARTICLE; CALCULATION; ENERGY; ENTROPY; HYDRATION; MOLECULAR DYNAMICS; MOLECULAR MECHANICS; PRIORITY JOURNAL; QUANTUM MECHANICS; SAMPLING; SIMULATION; SOLVATION; ALGORITHM; CHEMICAL MODEL; CHEMISTRY; COMPUTER SIMULATION; QUANTUM THEORY; SOLUBILITY; THERMODYNAMICS;

WATER;

ALGORITHMS; COMPUTER SIMULATION; MODELS, CHEMICAL; MOLECULAR DYNAMICS SIMULATION; QUANTUM THEORY; SOLUBILITY; THERMODYNAMICS; WATER;

EID: 84899916134     PISSN: 0920654X     EISSN: 15734951     Source Type: Journal    
DOI: 10.1007/s10822-014-9708-4     Document Type: Article

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