Simulation of protein conformational freedom as a function of pH: Constant-pH molecular dynamics using implicit titration

Proteins: Structure, Function and Genetics

Volumn 27, Issue 4, 1997, Pages 523-544

  Baptista, António M ^a   Martel, Paulo J ^a,b   Petersen, Steffen B ^a  

^a SINTEF   (Norway)

^b INSTITUTO DE TECNOLOGIA QUÍMICA E BIOLÓGICA   (Portugal)

Author keywords

continuum electrostatics; force fields; mean field theory; potential of mean force; protein conformation; protonation equilibrium

Indexed keywords

APROTININ;

ARTICLE; CRYSTAL STRUCTURE; MOLECULAR DYNAMICS; PH; PRIORITY JOURNAL; PROTEIN CONFORMATION;

APROTININ; COMPUTER SIMULATION; ELECTROSTATICS; HYDROGEN-ION CONCENTRATION; MODELS, MOLECULAR; MODELS, THEORETICAL; PROTEIN CONFORMATION; THERMODYNAMICS; TITRIMETRY;

BOVINAE;

EID: 0030970305     PISSN: 08873585     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1097-0134(199704)27:4<523::AID-PROT6>3.0.CO;2-B     Document Type: Article

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