Quantum descriptors for biological macromolecules from linear-scaling electronic structure methods

Proteins: Structure, Function and Genetics

Volumn 56, Issue 4, 2004, Pages 724-737

  Khandogin, Jana ^a   York, Darrin M ^a  

^a University of Minnesota   (United States)

Author keywords

Chemical reactivity index; Electrostatic potential; Nucleocapsid protein; pK descriptor; Structure based drug design

Indexed keywords

MUTANT PROTEIN; NUCLEOCAPSID PROTEIN; PHOSPHATE BINDING PROTEIN; ZINC;

APPROXIMATE LOCAL HARDENESS MAP; ARTICLE; CARBOXY TERMINAL SEQUENCE; CHEMICAL STRUCTURE; CHEMOREACTIVITY; CHEMOREACTIVITY INDEX; CODING; DRUG DESIGN; ELECTRICITY; ELECTRONICS; ELECTROSTATIC POTENTIAL; EQUILIBRATED ATOMIC CHARGE; FUKUI REACTIVITY INDEX; HUMAN IMMUNODEFICIENCY VIRUS 1; LINEAR SCALING ELECTRONIC STRUCTURE; MACROMOLECULE; MATHEMATICAL COMPUTING; MATHEMATICAL PARAMETERS; PKA; PRIORITY JOURNAL; PROTEIN DOMAIN; QUANTUM CHEMISTRY; QUANTUM DESCRIPTOR; RELATIVE PROTON POTENTIAL; SOLVATION; SOLVENT POLARIZED ELECTROSTATIC SURFACE POTENTIAL MAP; STEREOCHEMISTRY; STRUCTURE ACTIVITY RELATION; STRUCTURE BASED DRUG DESIGN; TURKEY OVOMUCOID THIRD DOMAIN; ZINC FINGER MOTIF;

COMPUTATIONAL BIOLOGY; ELECTROSTATICS; MODELS, MOLECULAR; MULTIPROTEIN COMPLEXES; NUCLEOCAPSID PROTEINS; PEPTIDES; PHOSPHATE-BINDING PROTEINS; PROTEIN STRUCTURE, QUATERNARY; PROTEIN STRUCTURE, TERTIARY; PROTONS; QUANTUM THEORY; SOLUTIONS; STRUCTURE-ACTIVITY RELATIONSHIP; TRYPSIN INHIBITOR, KAZAL PANCREATIC;

HUMAN IMMUNODEFICIENCY VIRUS 1;

EID: 4043072686     PISSN: 08873585     EISSN: None     Source Type: Journal    
DOI: 10.1002/prot.20171     Document Type: Article

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