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A new molecular mechanics force field for the oxidized form of blue copper proteins

A molecular mechanics force field for blue copper proteins has been developed, based on a rigid potential energy surface scan of the CuII/His/His/Cys/Met chromophore, using DFT (B3LYP) calculations and the AMBER force field for the protein backbone. The strain-energy-minimized structures of the mode...

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Bibliographic Details
Main Authors: Comba, Peter (Author) , Remenyi, Rainer (Author)
Format: Article (Journal)
Language:English
Published: 26 March 2002
In: Journal of computational chemistry
Year: 2002, Volume: 23, Issue: 7, Pages: 697-705
ISSN:1096-987X
DOI:10.1002/jcc.10084
Online Access:Verlag, Pay-per-use, Volltext: http://dx.doi.org/10.1002/jcc.10084
Verlag, Pay-per-use, Volltext: http://onlinelibrary.wiley.com/doi/10.1002/jcc.10084/abstract
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Author Notes:Peter Comba, Rainer Remenyi

MARC

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