Extending the treatment of backbone energetics in protein force fields: Limitations of gas-phase quantum mechanics in reproducing protein conformational distributions in molecular dynamics simulation

Journal of Computational Chemistry

Volumn 25, Issue 11, 2004, Pages 1400-1415

  Mackerell Jr , Alexander D ^a   Feig, Michael ^b   Brooks III, Charles L ^b  

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

^b SCRIPPS RESEARCH INSTITUTE   (United States)

Author keywords

CMAP; Dihedral angles; Empirical forces field; Molecular dynamics; Molecular mechanics

Indexed keywords

ATOMIC PHYSICS; CALCULATIONS; COMPUTATIONAL METHODS; COMPUTER SIMULATION; CONFORMATIONS; CRYSTALLOGRAPHY; MACROMOLECULES; MOLECULAR DYNAMICS; MOLECULAR STRUCTURE; POTENTIAL ENERGY; PROTEINS;

ATOMIC LEVEL; BACKBONE ENERGETICS; CONFORMATIONAL DISTRIBUTIONS; DIHEDRAL ANGELS; EMPIRICAL FORCE FIELDS; MOLECULAR DYNAMICS SIMULATIONS; PROTEIN FORCE FIELDS;

QUANTUM THEORY;

DIPEPTIDE; PROTEIN;

ALGORITHM; ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; PROTEIN CONFORMATION; THERMODYNAMICS;

ALGORITHMS; COMPUTER SIMULATION; DIPEPTIDES; MODELS, MOLECULAR; MOLECULAR STRUCTURE; PROTEIN CONFORMATION; PROTEINS; THERMODYNAMICS;

EID: 3142714765     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/jcc.20065     Document Type: Article

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