DFT calculations and parameterization of the approximate valence bond method to describe the phosphoryl transfer reaction in a model system

International Journal of Quantum Chemistry

Volumn 90, Issue 3, 2002, Pages 1129-1139

  Ginalski, Krzysztof ^a,b   Grochowski, Pawel ^a   Lesyng, Bogdan ^a,b   Shugar, David ^a,c  

^a UNIVERSITY OF WARSAW   (Poland)

^b UNIVERSITY OF WARSAW   (Poland)

^c INSTITUTE OF BIOCHEMISTRY AND BIOPHYSICS   (Poland)

Author keywords

Approximate valence bond method; DFT calculations; Parameterization; Phosphoryl transfer; Potential energy surface; Protein kinases

Indexed keywords

COMPUTER SIMULATION; ELECTROSTATICS; MOLECULAR DYNAMICS; PHOSPHORUS; POTENTIAL ENERGY; PROBABILITY DENSITY FUNCTION; PROTEINS;

GROUP TRANSFER REACTIONS;

CHEMICAL BONDS;

EID: 0037027430     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: 10.1002/qua.10259     Document Type: Article

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