Estimating protein-ligand binding free energy: Atomic solvation parameters for partition coefficient and solvation free energy calculation

Proteins: Structure, Function and Genetics

Volumn 57, Issue 4, 2004, Pages 651-664

  Pei, Jianfeng ^a,b   Wang, Qi ^a,b   Zhou, Jiaju ^c   Lai, Luhua ^a,b  

^a PEKING UNIVERSITY   (China)

^b PEKING UNIVERSITY   (China)

^c INSTITUTE OF PROCESS ENGINEERING   (China)

Author keywords

ASP; ASPLOGOP; Conformation dependent; Log P; Protein ligand complex; SCORE; Solvent accessible surface area

Indexed keywords

HYDROGEN; OCTANOL; ORGANIC COMPOUND; PROTEIN; WATER;

ALGORITHM; ARTICLE; COMPLEX FORMATION; DRUG DESIGN; ENERGY; LIGAND BINDING; MOLECULAR MODEL; PARTITION COEFFICIENT; PRIORITY JOURNAL; PROTEIN BINDING; PROTEIN CONFORMATION; SCORING SYSTEM; SOLVATION;

DATABASES, PROTEIN; LIGANDS; MACROMOLECULAR SUBSTANCES; PEPTIDES; PROTEIN BINDING; PROTEIN CONFORMATION; PROTEINS; RECEPTORS, NEUROKININ-1; SOFTWARE; SOLVENTS; THERMODYNAMICS;

EID: 10344264422     PISSN: 08873585     EISSN: None     Source Type: Journal    
DOI: 10.1002/prot.20198     Document Type: Article

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