Using artificial neural networks to develop molecular mechanics parameters for the modelling of metalloporphyrins. III. Five coordinate Zn(II) porphyrins and the metalloprophyrins of the early 3d metals

Journal of Molecular Structure

Volumn 738, Issue 1-3, 2005, Pages 67-78

  Skopec, Catherine E ^a   Robinson, Janine M ^a   Cukrowski, Ignacy ^a   Marques, Helder M ^a  

^a UNIVERSITY OF THE WITWATERSRAND   (South Africa)

Author keywords

Artificial neutral networks; Force field; Metalloporphyrins; Molecular mechanics

Indexed keywords

BENDING (DEFORMATION); CHEMICAL BONDS; CONFORMATIONS; COORDINATION REACTIONS; CRYSTAL STRUCTURE; FORCE CONTROL; ITERATIVE METHODS; MATHEMATICAL MODELS; MOLECULAR STRUCTURE; NEURAL NETWORKS; PARAMETER ESTIMATION; STRETCHING; SUBSTITUTION REACTIONS; TRANSITION METALS;

FORCE FIELDS; LIGANDS; MOLECULAR MECHANICS; SOLID STATE STRUCTURES; STANDARD DEVIATION;

PORPHYRINS;

CHROMIUM; LIGAND; METALLOPORPHYRIN; PORPHYRIN DERIVATIVE; PYRIDINE DERIVATIVE; SCANDIUM; TITANIUM; TRANSITION ELEMENT; VANADIUM; ZINC DERIVATIVE;

ARTICLE; ARTIFICIAL NEURAL NETWORK; CHEMICAL STRUCTURE; CRYSTALLOGRAPHY; MOLECULAR MECHANICS;

SIGANUS;

EID: 14644399781     PISSN: 00222860     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.molstruc.2004.11.028     Document Type: Article

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