The treatment of solvation by a generalized born model and a self-consistent charge-density functional theory-based tight-binding method

Journal of Computational Chemistry

Volumn 23, Issue 15, 2002, Pages 1404-1415

  Li, Xie ^a   Haiyan, Liu ^a  

^a UNIVERSITY OF SCIENCE AND TECHNOLOGY OF CHINA   (China)

Author keywords

Biomacromolecules; Divide and conquer linear scaling algorithm; Free energy of solvation; Generalized born surface area method; Semiempirical quantum method

Indexed keywords

PROTEINASE; PROTEINASE INHIBITOR; SOLVENT;

ARTICLE; CHEMICAL MODEL; CHEMISTRY; CONFORMATION; ELECTRICITY; MACROMOLECULE; MONTE CARLO METHOD; THERMODYNAMICS;

ELECTROSTATICS; HIV PROTEASE; HIV PROTEASE INHIBITORS; MACROMOLECULAR SUBSTANCES; MODELS, CHEMICAL; MOLECULAR CONFORMATION; MONTE CARLO METHOD; SOLVENTS; THERMODYNAMICS;

CARBON; COMPUTER SIMULATION; HYDROGEN; MATHEMATICAL MODELS; MOLECULES; MONTE CARLO METHODS; NITROGEN; OPTIMIZATION; ORGANIC COMPOUNDS; OXYGEN; PROBABILITY DENSITY FUNCTION; SULFUR;

BIOMOLECULE; GENERALIZED BORN MODEL; SELF-CONSISTENT CHARGE-DENSITY FUNCTIONAL THEORY; SOLVATION; TIGHT-BINDING METHOD;

QUANTUM THEORY;

EID: 0037202435     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/jcc.10164     Document Type: Article

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