Ermod: Fast and versatile computation software for solvation free energy with approximate theory of solutions

Journal of Computational Chemistry

Volumn 35, Issue 21, 2014, Pages 1592-1608

  Sakuraba, Shun ^a,b   Matubayasi, Nobuyuki ^c,d,e  

^a JAPAN ATOMIC ENERGY AGENCY   (Japan)

^b INSTITUTE FOR MOLECULAR SCIENCE   (Japan)

^c OSAKA UNIVERSITY   (Japan)

^d KYOTO UNIVERSITY   (Japan)

^e JAPAN SCIENCE AND TECHNOLOGY AGENCY   (Japan)

Author keywords

distribution function; energy representation; molecular simulation; solution theory; solvation free energy

Indexed keywords

DISTRIBUTION FUNCTIONS; FREE ENERGY; MOLECULAR STRUCTURE;

COMPUTATION SOFTWARE; DESIGN AND IMPLEMENTATIONS; ENERGY DISTRIBUTION FUNCTIONS; ENERGY REPRESENTATIONS; MOLECULAR SIMULATIONS; SOLUTION THEORY; SOLVATION FREE ENERGIES; TEST-PARTICLE INSERTION;

SOLVATION;

EID: 84903385038     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.23651     Document Type: Article

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