Development of parameter sets for semi-empirical MO calculations of transition metal systems: Iron parameters for iron-sulfur proteins

Journal of Molecular Graphics and Modelling

Volumn 24, Issue 2, 2005, Pages 128-137

  McNamara, Jonathan P ^a   Sundararajan, Mahesh ^a   Hillier, Ian H ^a  

^a UNIVERSITY OF MANCHESTER   (United Kingdom)

Author keywords

BFGS; Parameterization; PM3; Rubredoxins; Transition metals

Indexed keywords

COMPLEXATION; MATHEMATICAL MODELS; PROBABILITY DENSITY FUNCTION;

CORE REPULSION FUNCTIONS; MODEL COMPLEXES; SEMI-EMPIRICAL PARAMETERS;

PROTEINS;

IRON SULFUR PROTEIN; TRANSITION ELEMENT;

ANALYTICAL PARAMETERS; ATOM; CHEMICAL STRUCTURE; CONFERENCE PAPER; DENSITY FUNCTIONAL THEORY; PRIORITY JOURNAL;

ALGORITHMS; COMPUTATIONAL BIOLOGY; IRON; IRON-SULFUR PROTEINS; MODELS, CHEMICAL; RUBREDOXINS; TRANSITION ELEMENTS;

EID: 25444442590     PISSN: 10933263     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jmgm.2005.07.001     Document Type: Conference Paper

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