Prediction of pK a shifts in proteins using a combination of molecular mechanical and continuum solvent calculations

Journal of Computational Chemistry

Volumn 25, Issue 15, 2004, Pages 1865-1872

  Kuhn, Bernd ^a   Kollman, Peter A ^b   Stahl, Martin ^a  

^a F HOFFMANN LA ROCHE LTD   (Switzerland)

^b UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

Generalized Born; MM GBSA; Molecular dynamics; PK a calculations; Protein structures

Indexed keywords

GENERALIZED BORN (GB) CONTINUUM SOLVENT ENERGY; LIGANDS; PKA CALCULATIONS; PROTEIN STRUCTURES;

FREE ENERGY; HYDROGEN BONDS; MOLECULAR DYNAMICS; NUCLEAR MAGNETIC RESONANCE; SOLVENTS;

PROTEINS;

PROTEIN; SOLVENT;

ALGORITHM; ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; ELECTRICITY; THERMODYNAMICS;

ALGORITHMS; COMPUTER SIMULATION; ELECTROSTATICS; MODELS, MOLECULAR; PROTEINS; SOLVENTS; THERMODYNAMICS;

EID: 8444247565     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/jcc.20111     Document Type: Article

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