Octanol-Water Partition Coefficient from 3D-RISM-KH Molecular Theory of Solvation with Partial Molar Volume Correction

Journal of Physical Chemistry B

Volumn 119, Issue 17, 2015, Pages 5588-5597

  Huang, Wenjuan ^a,b   Blinov, Nikolay ^a,b   Kovalenko, Andriy ^a,b  

^a UNIVERSITY OF ALBERTA   (Canada)

^b NATIONAL RESEARCH COUNCIL CANADA   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL COMPOUNDS; FUNCTIONAL GROUPS; MOLECULAR DYNAMICS; SOLVATION; SOLVENTS; VOLUME MEASUREMENT;

CHEMICAL CHARACTERISTIC; EXPLICIT SOLVENT MOLECULAR DYNAMICS; HYDRATION FREE ENERGIES; HYDROPHOBIC/HYDROPHILIC; MOLECULAR THEORY OF SOLVATION; OCTANOL-WATER PARTITION COEFFICIENT; PARTITION COEFFICIENT; SOLVATION FREE ENERGIES;

FREE ENERGY;

EID: 84929493010     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/acs.jpcb.5b01291     Document Type: Article

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