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Classical Force Field Development and Molecular Dynamics of [Nife] Hydrogenase

โœ Scribed by Smith, Dayle; Squier, Thomas C.; Straatsma, T.P.


Book ID
123219506
Publisher
Biophysical Society
Year
2012
Tongue
English
Weight
43 KB
Volume
102
Category
Article
ISSN
0006-3495

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Force-Field Development and Molecular Dy
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## Abstract The increasing importance of hydrogenase enzymes in the new energy research field has led us to examine the structure and dynamics of potential hydrogenase mimics, based on a ferroceneโ€“peptide scaffold, using molecular dynamics (MD) simulations. To enable this MD study, a molecular mech