Large variation in electrostatic contours upon addition of steric parameters and the effect of charge calculation schemes in CoMFA on mutagenicity of MX analogues

Molecular Simulation

Volumn 38, Issue 11, 2012, Pages 861-871

  Gadhe, Changdev G ^a   Kothandan, Gugan ^a   Cho, Seung Joo ^a  

^a Chosun University   (South Korea)

Author keywords

charge schemes; DFT; empirical; HF; MP2; semi empirical

Indexed keywords

CHARGE SCHEMES; DFT; EMPIRICAL; MP2; SEMI-EMPIRICAL;

ATOMS; CHEMICAL PROPERTIES; HAFNIUM; MOLECULAR ORBITALS; QUANTUM THEORY;

ELECTROSTATICS;

EID: 84865699816     PISSN: 08927022     EISSN: 10290435     Source Type: Journal    
DOI: 10.1080/08927022.2012.659182     Document Type: Article

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