Structure, Energetics, and Spectroscopy of Models for Enzyme Cofactors

Johannes Neugebauer (), Markus Reiher () and Bernd A. Hess ()
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Johannes Neugebauer: Universität Erlangen-Nürnberg, Lehrstuhl für Theoretische Chemie
Markus Reiher: Universität Erlangen-Nürnberg, Lehrstuhl für Theoretische Chemie
Bernd A. Hess: Universität Erlangen-Nürnberg, Lehrstuhl für Theoretische Chemie

A chapter in High Performance Computing in Science and Engineering, Munich 2002, 2003, pp 163-175 from Springer

Abstract: Abstract In this work we describe the determination of structure, energetics, and spectroscopy of metal complexes which are designed to emulate the action of enzyme cofactors by methods of theoretical chemistry in combination with techniques of high performance computing. Our study focuses on biomimetic metal complexes related to nitrogenase activity, which are characterized by two metal centres (typically Fe and Ru) in a sulfur-rich first coordination sphere.

Keywords: Virtual Machine; Vibrational Spectrum; High Performance Computing; Raman Intensity; Hydrogen Bond Energy (search for similar items in EconPapers)
Date: 2003
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Persistent link: https://EconPapers.repec.org/RePEc:spr:sprchp:978-3-642-55526-8_14

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DOI: 10.1007/978-3-642-55526-8_14

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