New model for calculation of solvation free energies: Correction of self-consistent reaction field continuum dielectric theory for short-range hydrogen-bonding effects

Journal of Physical Chemistry

Volumn 100, Issue 28, 1996, Pages 11775-11788

  Marten, Bryan ^a,c   Kim, Kyungsun ^a   Cortis, Christian ^a   Friesner, Richard A ^a   Murphy, Robert B ^b   Ringnalda, Murco N ^b   Sitkoff, Doree ^a,d,e   Honig, Barry ^a  

^a Columbia University ^*  (United States)

^b SCHRÖDINGER INC   (United States)

^c NOVARTIS PHARMA AG   (Switzerland)

^d UNIVERSITY OF PENNSYLVANIA   (United States)

^e SCRIPPS RESEARCH INSTITUTE   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CALCULATIONS; HYDROGEN BONDS; MATHEMATICAL MODELS; MOLECULAR DYNAMICS; THEORY;

AB INITIO CALCULATIONS; CONTINUUM DIELECTRIC THEORY; POTENTIAL FUNCTIONS; SELF CONSISTENT REACTION FIELDS; SOLVATION;

FREE ENERGY;

EID: 0030180875     PISSN: 00223654     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp953087x     Document Type: Article

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