Hydration thermodynamics using the reference interaction site model: Speed or accuracy?

Journal of Physical Chemistry B

Volumn 115, Issue 19, 2011, Pages 6011-6022

  Frolov, Andrey I ^a   Ratkova, Ekaterina L ^a   Palmer, David S ^a   Fedorov, Maxim V ^a  

^a MAX PLANCK INSTITUTE FOR MATHEMATICS IN THE SCIENCES   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

FREE ENERGY; HYDRATION; INTEGRAL EQUATIONS; MOLECULES; RANDOM ERRORS; THERMODYNAMICS;

3D-RISM; CHEMINFORMATICS; COMPLEX MOLECULES; COMPUTATIONAL PERFORMANCE; CORRECTION MODELS; DOUBLE BONDS; ENERGY FUNCTIONALS; GAUSSIAN FLUCTUATIONS; HIGH-THROUGHPUT SCREENING; HYDRATION FREE ENERGIES; HYDRATION PROPERTIES; HYDRATION THERMODYNAMICS; LINEAR COMBINATIONS; MODEL PARAMETERS; MOLECULAR INTEGRALS; OH GROUP; ORGANIC MOLECULES; PREDICTION QUALITY; REFERENCE INTERACTION SITE MODELS; STRUCTURAL ELEMENTS; TRAINING SETS;

THREE DIMENSIONAL;

EID: 79955887226     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp111271c     Document Type: Article

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