Computational and experimental studies of the interaction between phospho-peptides and the C-terminal domain of BRCA1

Journal of Computer-Aided Molecular Design

Volumn 25, Issue 11, 2011, Pages 1071-1084

  Anisimov, Victor M ^a   Ziemys, Arturas ^a,d   Kizhake, Smitha ^b,c   Yuan, Ziyan ^b,e   Natarajan, Amarnath ^b,c   Cavasotto, Claudio N ^a  

^a UNIVERSITY OF TEXAS   (United States)

^b University of Texas Medical Branch School of Medicine   (United States)

^c UNIVERSITY OF NEBRASKA MEDICAL CENTER   (United States)

^d HOUSTON METHODIST RESEARCH INSTITUTE   (United States)

^e UNIVERSITY OF KANSAS MEDICAL CENTER   (United States)

Author keywords

BRCA1; End point binding free energy methods; MM QMSA (MM QM COSMO); Quantum mechanics; Semiempirical Hamiltonian

Indexed keywords

AMINO ACIDS; BINDING ENERGY; COMPUTATION THEORY; DIGITAL STORAGE; FREE ENERGY; HAMILTONIANS; LIGANDS; MOLECULAR DYNAMICS; MOLECULAR MODELING; QUANTUM THEORY;

BINDING FREE ENERGY; BRCA1; C-TERMINAL DOMAINS; DNA REPAIR PATHWAYS; END-POINT BINDING FREE ENERGY METHOD; END-POINTS; ENERGY METHOD; MM-QMSA (MM/QM-COSMO); SEMIEMPIRICAL HAMILTONIANS; SURFACE AREA;

PEPTIDES;

ALANINE; BRCA1 PROTEIN; PHENYLALANINE; PHOSPHOPEPTIDE; PROLINE; THREONINE;

ACCURACY; AMINO ACID SUBSTITUTION; ARTICLE; BINDING AFFINITY; CALCULATION; COMPUTER AIDED DESIGN; CONTROLLED STUDY; DRUG DESIGN; HYDROGEN BOND; HYDROPHOBICITY; LIGAND BINDING; MOLECULAR DYNAMICS; MUTATION; PEPTIDE SYNTHESIS; PRIORITY JOURNAL; PROTEIN BINDING; PROTEIN FUNCTION; PROTEIN PROTEIN INTERACTION; SCORING SYSTEM;

EID: 84855187820     PISSN: 0920654X     EISSN: 15734951     Source Type: Journal    
DOI: 10.1007/s10822-011-9484-3     Document Type: Article

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