Fast prediction of hydration free energies for SAMPL4 blind test from a classical density functional theory

Journal of Computer-Aided Molecular Design

Volumn 28, Issue 3, 2014, Pages 299-304

  Fu, Jia ^a   Liu, Yu ^a   Wu, Jianzhong ^a  

^a University of California Riverside   (United States)

Author keywords

Classical density functional theory; Explicit solvent; Force fields; Solvation

Indexed keywords

COMPUTATION THEORY; DENSITY FUNCTIONAL THEORY; DRUG DELIVERY; FREE ENERGY; HYDRATION;

BLIND TEST; CLASSICAL DENSITY FUNCTIONAL THEORY; DENSITY-FUNCTIONAL-THEORY; EXPLICIT SOLVENTS; FORCEFIELDS; HYDRATION FREE ENERGIES; MD SIMULATION; MOLECULAR FORCE FIELD; PERFORMANCE; SOLVATION FREE ENERGIES;

SOLVATION;

AQUEOUS SOLUTION; ARTICLE; DENSITY FUNCTIONAL THEORY; ENERGY; FORCE; HYDRATION FREE ENERGY; MOLECULAR MODEL; PRIORITY JOURNAL; SIMULATION; SOLUTE; SOLVATION; THEORETICAL MODEL; THEORY; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; QUANTUM THEORY; SOLUBILITY; THERMODYNAMICS;

WATER;

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

EID: 84899975727     PISSN: 0920654X     EISSN: 15734951     Source Type: Journal    
DOI: 10.1007/s10822-014-9730-6     Document Type: Article

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