Details of Grant 

EPSRC Reference:	GR/S51066/01
Title:	Computational Studies of the Chemistry of Myoglobin, Haemoglobin and other Porphyrin Derivatives
Principal Investigator:	Harvey, Professor JN
Other Investigators:
Researcher Co-Investigators:
Project Partners:
Department:	Chemistry
Organisation:	University of Bristol
Scheme:	Standard Research (Pre-FEC)
Starts:	01 October 2003	Ends:	30 September 2006	Value (£):	78,535
EPSRC Research Topic Classifications:	Chemical Biology Co-ordination Chemistry
EPSRC Industrial Sector Classifications:	Chemicals Pharmaceuticals and Biotechnology
Related Grants:
Panel History:	Panel Date Panel Name Outcome 24 Apr 2003 Chemistry Fellowships Sift Panel 2003 Deferred 20 May 2003 Chemistry Advanced Fellowships Interview Panel Deferred
Summary on Grant Application Form
Myoglobin and haemoglobin play an extremely important role in the transport of oxygen in organisms. Myoglobin was the first protein to have its three- dimensional structure determined, and its reactions, as well as those of haemoglobin, have been repeatedly studied by many different methods of physical and theoretical chemistry. Many biomimetic porphyrin complexes have also been prepared and their reaction with various ligands studiec binding of CO, NO, 02 and other small ligands to the iron atom of the haem group in myoglobin and related proteins are archetypal spin-forbidder bioinorganic reactions, but very few computational studies have focussed on the electronic structure of the species involved and on their potential surfaces. In this work, we will use ab initio, DFT, QM/MM and dynamical studies of these reactions so as to gain insight into the chemistry of myoglobin and related porphyrin derivatives, and also into the more general properties of spin-forbidden reaction in bioinorganic chemistry.
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Organisation Website:	http://www.bris.ac.uk