Improving the accuracy of protein pK(a) calculations: Conformational averaging versus the average structure

Proteins: Structure, Function and Genetics

Volumn 33, Issue 2, 1998, Pages 145-158

  Van Vlijmen, Herman W T ^a,c   Schaefer, Michael ^a,b   Karplus, Martin ^a,b  

^a HARVARD UNIVERSITY   (United States)

^b UNIVERSITÉ DE STRASBOURG   (France)

^c BIOGEN   (United States)

Author keywords

Average conformation; Continuum electrostatistics; Molecular dynamics; Protein dielectric constant; Protein titration

Indexed keywords

EGG WHITE; LYSOZYME;

ACCURACY; ANIMAL CELL; ARTICLE; CALCULATION; DIELECTRIC CONSTANT; MACROMOLECULE; MOLECULAR DYNAMICS; NONHUMAN; PKA; PRIORITY JOURNAL; PROTEIN CONFORMATION; PROTEIN PROTEIN INTERACTION; PROTEIN STABILITY; PROTEIN STRUCTURE; SOLVATION; TITRIMETRY;

APROTININ; ELECTROSTATICS; MURAMIDASE; POISSON DISTRIBUTION; PROTEIN CONFORMATION;

ANIMALIA; BOVINAE;

EID: 0031670370     PISSN: 08873585     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1097-0134(19981101)33:2<145::AID-PROT1>3.0.CO;2-I     Document Type: Article

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