Computer Simulation of Protein-Ligand Interactions: Challenges and Applications

Methods in Molecular Biology

Volumn 305, Issue , 2005, Pages 451-492

  Hassan, Sergio A ^a   Gracia, Luis ^b   Vasudevan, Geetha ^c   Steinbach, Peter J ^a  

^a NATIONAL INSTITUTES OF HEALTH   (United States)

^b WEILL CORNELL MEDICAL COLLEGE   (United States)

^c Medarex Inc   (United States)

Author keywords

binding affinity; conformational searching; free energy; implicit solvent; molecular dynamics; Molecular mechanics; Monte Carlo simulation; protein ligand interaction

Indexed keywords

BENZAMIDINE; BENZAMIDINE DERIVATIVE; DIHYDROFOLATE REDUCTASE; LIGAND; PROTEIN; SOLVENT; TRIMETHOPRIM; TRYPSIN;

ANIMAL; ARTICLE; CATTLE; CHEMICAL MODEL; CHEMISTRY; COMPUTER SIMULATION; ELECTRICITY; ENZYMOLOGY; HYDROGEN BOND; HYDROPHOBICITY; IN VITRO STUDY; METABOLISM; PROTEIN BINDING; PROTEIN CONFORMATION; STREPTOCOCCUS PNEUMONIAE; THERMODYNAMICS;

ANIMALS; BENZAMIDINES; CATTLE; COMPUTER SIMULATION; ELECTROSTATICS; HYDROGEN BONDING; HYDROPHOBICITY; LIGANDS; MODELS, CHEMICAL; PROTEIN BINDING; PROTEIN CONFORMATION; PROTEINS; SOLVENTS; STREPTOCOCCUS PNEUMONIAE; TETRAHYDROFOLATE DEHYDROGENASE; THERMODYNAMICS; TRIMETHOPRIM; TRYPSIN;

MLCS; MLOWN;

EID: 21344453491     PISSN: 10643745     EISSN: 19406029     Source Type: Book Series    
DOI: 10.1385/1-59259-912-5:451     Document Type: Chapter

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