The generalized molecular fractionation with conjugate caps/molecular mechanics method for direct calculation of protein energy

Journal of Chemical Physics

Volumn 124, Issue 18, 2006, Pages

  He, Xiao ^a   Zhang, John Z H ^a,b  

^a NANJING UNIVERSITY   (China)

^b NEW YORK UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

LINEAR-SCALING QUANTUM MECHANICAL CALCULATIONS; MOLECULAR MECHANICS METHOD; PROTEIN ENERGIES; TORSIONAL ENERGIES;

COMPUTER SIMULATION; MOLECULAR DYNAMICS; NUMERICAL METHODS; OPTIMIZATION; POLYPEPTIDES; QUANTUM THEORY;

PROTEINS;

LIGAND; PEPTIDE; PROTEIN;

ALGORITHM; ARTICLE; BINDING SITE; BIOMECHANICS; CHEMISTRY; COMPUTER SIMULATION; PROTEIN CONFORMATION; QUANTUM THEORY; THERMODYNAMICS;

ALGORITHMS; BINDING SITES; BIOMECHANICS; COMPUTER SIMULATION; LIGANDS; PEPTIDES; PROTEIN CONFORMATION; PROTEINS; QUANTUM THEORY; THERMODYNAMICS;

EID: 34547555072     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2194535     Document Type: Article

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