Molecular dynamics study on the solvent dependent heme cooling following ligand photolysis in carbonmonoxy myoglobin
Article Abstract:
Molecular dynamics simulations were applied to determine the time scale and mechanism of vibrational energy relaxation of the heme moiety in myoglobin by analyzing five varieties of solvent models involving normal water, heavy water, normal glycerol, deuterated glycerol and a nonpolar solvent and also two types of heme, one native and the other lacking acidic side chains. It is demonstrated that both the heme side chain topology and the local solvation environment influence the vibrational energy relaxation in a heme or porphyrin complex.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2007
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Vibrational energy relaxation of otailoredo hemes in myoglobin following ligand photolysis supports energy funneling mechanism of heme ocoolingo
Article Abstract:
A computational study of the heme relaxation process in two tailored myoglobins-the His93Gly mutant with native heme b (b is in italic) and wild type myoglobins in which the two isopropionate side chains in the heme were each replaced by hydrogen atoms is presented. The simulation results suggest that little change in the relaxation rate is expected for the His93Gly mutant with native heme b (b is in italic) - and its acidic chains are intact.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2003
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