Transferability of fragmental contributions to the octanol/water partition coefficient: An NDDO-based MST study

Journal of Computational Chemistry

Volumn 24, Issue 1, 2003, Pages 32-45

  Curutchet, C ^a   Salichs, A ^a   Barril, X ^a,c   Orozco, Modesto ^a,b   Luque, F Javier ^a  

^a UNIVERSITY OF BARCELONA   (Spain)

^b INSTITUTE FOR RESEARCH IN BIOMEDICINE   (Spain)

^c RiboTargets Ltd   (United Kingdom)

Author keywords

Continuum models; Fractional solvation; Solvation

Indexed keywords

ALCOHOLS; ATOMS; COMPUTATIONAL METHODS; COMPUTER SIMULATION; FREE ENERGY; HYDROGEN BONDS; MATHEMATICAL MODELS; TRANSPORT PROPERTIES; WATER;

FRAGMENTAL CONTRIBUTIONS; OCTANOL WATER PARTITION COEFFICIENT; PARAMETERIZATION; SOLVATION; TRANSFERABILITY;

INTERFACES (MATERIALS);

EID: 84961985002     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/jcc.10155     Document Type: Article

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