Simulating proteins at constant pH: An approach combining molecular dynamics and Monte Carlo simulation

Proteins: Structure, Function and Genetics

Volumn 47, Issue 4, 2002, Pages 469-480

  Bürgi, Roland ^a   Kollman, Peter A ^b   Van Gunsteren, Wilfred F ^a  

^a ETH ZURICH   (Switzerland)

^b UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

Constant pH; GROMOS; Lysozyme; Molecular dynamics; Monte Carlo; Protein titration

Indexed keywords

LYSOZYME;

ALGORITHM; ARTICLE; CALCULATION; MOLECULAR DYNAMICS; MOLECULAR MODEL; MONTE CARLO METHOD; PH; PKA; PRIORITY JOURNAL; PROTEIN STRUCTURE; PROTON TRANSPORT; SIMULATION; TITRIMETRY;

ALGORITHMS; AMINO ACIDS, ACIDIC; ANIMALS; COMPUTER SIMULATION; HYDROGEN-ION CONCENTRATION; KINETICS; MODELS, MOLECULAR; MONTE CARLO METHOD; MURAMIDASE; PROTEINS;

EID: 0036606101     PISSN: 08873585     EISSN: None     Source Type: Journal    
DOI: 10.1002/prot.10046     Document Type: Article

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