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(EMSL33)Electronic Structure Calculations of the Hemes of Flavocytochrome Ifc3

EMSL Project ID
2387
Award DOI
https://dx.doi.org/10.46936/cpbl.proj.2001.2387/60003124

Abstract

See attached file

Project Details

Project type
Capability Research
Start Date
2001-11-26
End Date
2002-10-31
Status
Closed
Released Data Link
https://search.emsl.pnnl.gov/?project_id_search=2387

Team

Principal Investigator

T. Straatsma
Institution
Oak Ridge National Laboratory

Team Members

Michel Dupuis
Institution
University at Albany, State University of New York

Erich Vorpagel
Institution
Environmental Molecular Sciences Laboratory

Dayle Smith
Institution
Intel Corporation

Related Publications

Smith DMA, K Danyal, S Raugei, and LC Seefeldt. 2014. "Substrate Channel in Nitrogenase Revealed by a Molecular Dynamics Approach." Biochemistry 53(14):2278-2285. doi:10.1021/bi401313j
Smith D, M Dupuis, ER Vorpagel, and T Straatsma. 2003. "Characterization of Electronic Structure and Properties of a bis(histidine) Heme Model Complex." Journal of the American Chemical Society 125(9):2711-2717.