Constant pH molecular dynamics in generalized Born implicit solvent

Journal of Computational Chemistry

Volumn 25, Issue 16, 2004, Pages 2038-2048

  Mongan, John ^a   Case, David A ^a,b   McCammon, J Andrew ^a,c  

^a UNIVERSITY OF CALIFORNIA   (United States)

^b SCRIPPS RESEARCH INSTITUTE   (United States)

^c HOWARD HUGHES MEDICAL INSTITUTE   (United States)

Author keywords

Constant pH molecular dynamics; Generalized Born; Lysozyme; Monte Carlo; pKa prediction

Indexed keywords

CONSTANT PH MOLECULAR DYNAMICS; GENERALIZED BORN; LYSOZYME; PKA PREDICTION;

COMPUTER SIMULATION; CONFORMATIONS; CRYSTAL STRUCTURE; ENZYMES; ERROR ANALYSIS; MATHEMATICAL MODELS; MONTE CARLO METHODS; PH EFFECTS; TITRATION;

MOLECULAR DYNAMICS;

HEN EGG LYSOZYME; LYSOZYME; SOLVENT;

ALGORITHM; ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; MONTE CARLO METHOD; PH; THERMODYNAMICS;

ALGORITHMS; HYDROGEN-ION CONCENTRATION; MODELS, MOLECULAR; MONTE CARLO METHOD; MURAMIDASE; SOLVENTS; THERMODYNAMICS;

EID: 9244223045     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/jcc.20139     Document Type: Article

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