Three- and four-body corrected fragment molecular orbital calculations with a novel subdividing fragmentation method applicable to structure-based drug design

Journal of Molecular Graphics and Modelling

Volumn 41, Issue , 2013, Pages 31-42

  Watanabe, Chiduru ^a   Fukuzawa, Kaori ^a,b   Okiyama, Yoshio ^a   Tsukamoto, Takayuki ^a,b   Kato, Akifumi ^b   Tanaka, Shigenori ^c   Mochizuki, Yuji ^a,d   Nakano, Tatsuya ^a,e  

^a INSTITUTE OF INDUSTRIAL SCIENCE   (Japan)

^b MIZUHO INFORMATION AND RESEARCH INSTITUTE   (Japan)

^c KOBE UNIVERSITY   (Japan)

^d RIKKYO UNIVERSITY   (Japan)

^e NATIONAL INSTITUTE OF HEALTH SCIENCES   (Japan)

Author keywords

CH interaction; Four body corrected fragment molecular orbital (FMO4) method; Four body corrected inter fragment interaction energy (FMO4 IFIE); Ligand fragmentation; Protein ligand interaction; Structure based drug design (SBDD)

Indexed keywords

FRAGMENT MOLECULAR ORBITAL; INTERACTION ENERGIES; LIGAND-BINDING SITES; PERTURBATION THEORY; POLARIZATION INTERACTIONS; PROTEIN-LIGAND INTERACTIONS; RATIONAL DRUG DESIGNS; STRUCTURE-BASED DRUG DESIGN;

AMINO ACIDS; BINDING ENERGY; DESIGN; FUNCTIONAL GROUPS; HYDROGEN BONDS; LIGANDS; MOLECULAR ORBITALS; ORBITAL CALCULATIONS;

DRUG INTERACTIONS;

AMINO ACID; ESTRADIOL; ESTROGEN RECEPTOR;

ARTICLE; ENERGY; FOUR BODY CORRECTED FRAGMENT ORBITAL METHOD; FRAGMENTATION REACTION; HYDROGEN BOND; INTER FRAGMENT INTERACTION ENERGY ANALYSIS; POLARIZATION; PRIORITY JOURNAL; PROCEDURES; THREE BODY CORRECTED FRAGMENT MOLECULAR ORBITAL METHOD;

ALGORITHMS; AMINO ACIDS; BINDING SITES; DRUG DESIGN; ESTRADIOL; HUMANS; HYDROGEN BONDING; LIGANDS; MOLECULAR DOCKING SIMULATION; MOLECULAR DYNAMICS SIMULATION; PROTEIN BINDING; QUANTUM THEORY; RECEPTORS, ESTROGEN; STRUCTURE-ACTIVITY RELATIONSHIP; THERMODYNAMICS;

EID: 84874436412     PISSN: 10933263     EISSN: 18734243     Source Type: Journal    
DOI: 10.1016/j.jmgm.2013.01.006     Document Type: Article

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