Packing optimization for automated generation of complex system's initial configurations for molecular dynamics and docking

Journal of Computational Chemistry

Volumn 24, Issue 7, 2003, Pages 819-825

  Martínez, José Mario ^a   Martínez, Leandro ^a  

^a UNIVERSITY OF CAMPINAS   (Brazil)

Author keywords

Box constraints; Docking; Large scale optimization; Molecular dynamics

Indexed keywords

ALGORITHMS; COMPLEXATION; INTERFACES (MATERIALS); MATHEMATICAL MODELS; MIXTURES; MOLECULAR PHYSICS; MOLECULAR STRUCTURE; OPTIMIZATION; POLYMERS; THERMODYNAMIC PROPERTIES;

AUTOMATED GENERATION; BIOMOLECULES SOLVATION; MOLECULAR DOCKING; NUCLEAR RECEPTOR; PACKING OPTIMIZATION;

MOLECULAR DYNAMICS;

EID: 17944391445     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/jcc.10216     Document Type: Article

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