Assessing the accuracy and performance of implicit solvent models for drug molecules: Conformational ensemble approaches

Journal of Physical Chemistry B

Volumn 117, Issue 19, 2013, Pages 5950-5962

  Kolář, Michal ^a,b   Fanfrlík, Jindřich ^a   Lepšík, Martin ^a   Forti, Flavio ^c   Luque, F Javier ^c   Hobza, Pavel ^a,d  

^a INSTITUTE OF MATHEMATICS   (Czech Republic)

^b CHARLES UNIVERSITY   (Czech Republic)

^c UNIVERSITY OF BARCELONA   (Spain)

^d PALACKÝ UNIVERSITY   (Czech Republic)

Author keywords

[No Author keywords available]

Indexed keywords

FREE ENERGY; MOLECULAR DYNAMICS; MOLECULES; QUANTUM THEORY; SOLVATION; SOLVENTS;

CONFORMATIONAL ENSEMBLE; IMPLICIT SOLVENT MODEL; LARGE-SCALE CALCULATION; MOLECULAR MECHANICALS; POINT-CHARGE MODELS; REASONABLE ACCURACY; SOLVATION FREE ENERGIES; STRUCTURAL DESCRIPTORS;

CONFORMATIONS;

EID: 84878077947     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp402117c     Document Type: Article

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