FreeSolv: A database of experimental and calculated hydration free energies, with input files

Journal of Computer-Aided Molecular Design

Volumn 28, Issue 7, 2014, Pages 711-720

  Mobley, David L ^a,b   Guthrie, J Peter ^c  

^a UNIVERSITY OF CALIFORNIA   (United States)

^b UNIVERSITY OF NEW ORLEANS   (United States)

^c UNIVERSITY OF WESTERN ONTARIO   (Canada)

Author keywords

Alchemical; Free energy calculations; Hydration free energy; Molecular dynamics; Transfer free energy

Indexed keywords

DATABASE SYSTEMS; HYDRATION; MOLECULAR DYNAMICS; MOLECULES;

ALCHEMICAL; CALCULATED VALUES; DYNAMICS SIMULATION; EXPERIMENTAL VALUES; FREE-ENERGY CALCULATIONS; HYDRATION FREE ENERGIES; INPUT FILES; NEUTRAL MOLECULES; SMALL MOLECULES; TRANSFER FREE ENERGY;

FREE ENERGY;

ARTICLE; BINDING AFFINITY; CALCULATED HYDRATION FREE ENERGIY; CALCULATION; DATA BASE; DIPOLE; ENERGY; EXPERIMENTAL HYDRATION FREE ENERGY; FACIAL EXPRESSION; HYDRATION; MOLECULAR DYNAMICS; MOLECULAR WEIGHT; PRIORITY JOURNAL; STEREOCHEMISTRY; SYSTEMATIC ERROR; CHEMISTRY; COMPUTER PROGRAM; FACTUAL DATABASE; INTERNET; MOLECULAR LIBRARY; THERMODYNAMICS;

MOLECULAR LIBRARY; SOLVENT; WATER;

DATABASES, FACTUAL; INTERNET; MOLECULAR DYNAMICS SIMULATION; SMALL MOLECULE LIBRARIES; SOFTWARE; SOLVENTS; THERMODYNAMICS; WATER;

EID: 84904400996     PISSN: 0920654X     EISSN: 15734951     Source Type: Journal    
DOI: 10.1007/s10822-014-9747-x     Document Type: Article

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