Linear-scaling molecular orbital calculations for the pKa values of ionizable residues in proteins

Journal of Computational Chemistry

Volumn 27, Issue 7, 2006, Pages 906-916

  Ohno, Kazuki ^a   Sakurai, Minoru ^a  

^a TOKYO INSTITUTE OF TECHNOLOGY   (Japan)

Author keywords

Colecular orbital calculations; Ionizable residues; Linear scaling; pKa values; Proteins

Indexed keywords

COLECULAR ORBITAL CALCULATIONS; IONIZABLE RESIDUES; LINEAR SCALING; PKA VALUES;

CARBOXYLIC ACIDS; IONIZATION; MOLECULAR DYNAMICS; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; PH; TITRATION;

PROTEINS;

ION; PROTEIN;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; PROTEIN TERTIARY STRUCTURE;

COMPUTER SIMULATION; IONS; MODELS, MOLECULAR; PROTEIN STRUCTURE, TERTIARY; PROTEINS;

EID: 33646241048     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.20372     Document Type: Article

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