A valence bond model for aqueous Cu(II) and Zn(II) ions in the AMOEBA polarizable force field

Journal of Computational Chemistry

Volumn 34, Issue 9, 2013, Pages 739-749

  Xiang, Jin Yu ^a   Ponder, Jay W ^b  

^a WASHINGTON UNIVERSITY SCHOOL OF MEDICINE   (United States)

^b WASHINGTON UNIVERSITY   (United States)

Author keywords

molecular mechanics; transition metal; valence bond

Indexed keywords

CALCULATIONS; GASES; GEOMETRY; METAL COMPLEXES; METAL IONS; MOLECULAR DYNAMICS; MOLECULAR MECHANICS; PROTOZOA; QUANTUM THEORY; TRANSITION METALS; ZINC COMPOUNDS;

MOLECULAR DYNAMICS SIMULATIONS; POLARIZABLE FORCE FIELD; QUANTUM MECHANICAL; SOLVENT COORDINATION; SQUARE PLANAR GEOMETRY; VALENCE BOND MODELS; VALENCE BOND THEORY; VALENCE BONDS;

COPPER COMPOUNDS;

EID: 84874648368     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.23190     Document Type: Article

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