Semiempirical Calculations of Binding Enthalpy for Protein-Ligand Complexes

International Journal of Quantum Chemistry

Volumn 97, Issue 2, 2004, Pages 747-763

  Nikitina, E ^a   Sulimov, V ^a   Zayets, V ^a   Zaitseva, N ^a  

^a Force Field Laboratory   (Russian Federation)

Author keywords

Binding enthalpy; PM3 parameterization; Protein ligand complex; Semiempirical quantum mechanical calculations

Indexed keywords

BINDING ENERGY; ENTHALPY; FREE ENERGY; HIERARCHICAL SYSTEMS; PROTEINS;

MOLECULAR MECHANICS;

QUANTUM THEORY;

EID: 1542273631     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: 10.1002/qua.10778     Document Type: Article

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