Automated conformational energy fitting for force-field development

Journal of Molecular Modeling

Volumn 14, Issue 8, 2008, Pages 667-679

  Guvench, Olgun ^a   MacKerell Jr , Alexander D ^a  

^a UNIVERSITY OF MARYLAND SCHOOL OF PHARMACY   (United States)

Author keywords

CMAP; Dihedral parameter; Empirical force field; Molecular modeling; Torsion parameter

Indexed keywords

ALANINE DERIVATIVE; ALANINE DIPEPTIDE; ALANINE TETRAPEPTIDE; CYCLOHEXANE; HEXOPYRANOSE MONOSACCHARIDE; MONOSACCHARIDE; POLYPEPTIDE; TETRAHYDROPYRAN DERIVATIVE;

ANALYTICAL ERROR; AUTOANALYSIS; CONFERENCE PAPER; CONFORMATIONAL ENERGY FITTING; CONTROLLED STUDY; ELECTRIC FIELD; ELECTRIC POTENTIAL; ENERGY CONVERSION; ENERGY TRANSFER; FOURIER ANALYSIS; MATHEMATICAL COMPUTING; MOLECULAR COMPUTER; MOLECULAR MECHANICS; MOLECULAR MODEL; MONTE CARLO METHOD; PARAMETRIC TEST; PRIORITY JOURNAL; PROCESS DEVELOPMENT; PROCESS MODEL; PROCESS OPTIMIZATION; SURFACE CHARGE; SURFACE PROPERTY;

ALGORITHMS; CARBOHYDRATES; COMPUTER SIMULATION; CYCLOHEXANES; MATHEMATICAL COMPUTING; MODELS, CHEMICAL; MOLECULAR CONFORMATION; MONTE CARLO METHOD; PEPTIDES; PYRANS; QUANTUM THEORY;

EID: 47249094074     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-008-0305-0     Document Type: Conference Paper

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