Optimizing the hydrogen-bond network in poisson-boltzmann equation-based pKa calculations

Proteins: Structure, Function and Genetics

Volumn 43, Issue 4, 2001, Pages 403-412

  Nielsen, Jens E ^a   Vriend, Gerrit ^a  

^a EUROPEAN MOLECULAR BIOLOGY LABORATORY   (Germany)

Author keywords

Crystal artifacts; Electrostatics; Hydrogen bond network optimization; pKa calculations; Poisson Boltzmann equation; Protein structure optimization

Indexed keywords

AMINO ACID; ARGININE; ASPARTIC ACID; CYSTEINE; GLUTAMIC ACID; HISTIDINE; HYDROGEN; LYSINE; TYROSINE;

ACCURACY; ARTICLE; CALCULATION; CRYSTAL; ELECTRICITY; ENERGY; HYDROGEN BOND; MODEL; PRIORITY JOURNAL; PROTEIN ANALYSIS; PROTEIN STRUCTURE; PROTON TRANSPORT; STRUCTURE ANALYSIS;

AMINO ACID SEQUENCE; CRYSTALLOGRAPHY, X-RAY; ELECTROSTATICS; HYDROGEN BONDING; HYDROGEN-ION CONCENTRATION; MATHEMATICS; MODELS, MOLECULAR; PROTEIN CONFORMATION;

EID: 0035370422     PISSN: 08873585     EISSN: None     Source Type: Journal    
DOI: 10.1002/prot.1053     Document Type: Article

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