Calculation of absolute protein-ligand binding free energy from computer simulations

Proceedings of the National Academy of Sciences of the United States of America

Volumn 102, Issue 19, 2005, Pages 6825-6830

  Woo, Hyung June ^a,b   Roux, Benoît ^a  

^a WEILL CORNELL MEDICAL COLLEGE   (United States)

^b UNIVERSITY OF NEVADA   (United States)

Author keywords

Free energy perturbation; Molecular dynamics; Src Homology 2 domain

Indexed keywords

PHOSPHOTYROSINE;

ARTICLE; BINDING SITE; CALCULATION; COMPUTER SIMULATION; EQUILIBRIUM CONSTANT; FORCE; HUMAN; LIGAND BINDING; MATHEMATICAL ANALYSIS; MOLECULAR DYNAMICS; PRIORITY JOURNAL; PROTEIN BINDING; PROTEIN CONFORMATION; SOLVATION; SRC HOMOLOGY DOMAIN; THERMODYNAMICS;

BINDING SITES; COMPUTATIONAL BIOLOGY; COMPUTER SIMULATION; CRYSTALLOGRAPHY, X-RAY; HUMANS; KINETICS; LIGANDS; LYMPHOCYTE SPECIFIC PROTEIN TYROSINE KINASE P56(LCK); MODELS, MOLECULAR; MODELS, STATISTICAL; PEPTIDES; PHOSPHOTYROSINE; PROTEIN BINDING; PROTEIN CONFORMATION; SRC HOMOLOGY DOMAINS; THERMODYNAMICS;

EID: 18744372751     PISSN: 00278424     EISSN: None     Source Type: Journal    
DOI: 10.1073/pnas.0409005102     Document Type: Article

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