Vibrational Dephasing of Carbonmonoxy Myoglobin
| Autor: | Michael D. Fayer, Roger F. Loring, Ryan B. Williams |
|---|---|
| Rok vydání: | 2001 |
| Předmět: |
Physics::Biological Physics
Quantitative Biology::Biomolecules Infrared Dephasing Analytical chemistry Electrostatics Surfaces Coatings and Films chemistry.chemical_compound Molecular dynamics Myoglobin chemistry Chemical physics Molecular vibration Materials Chemistry Molecule Physical and Theoretical Chemistry Diffusion (business) |
| Zdroj: | The Journal of Physical Chemistry B. 105:4068-4071 |
| ISSN: | 1520-5207 1520-6106 |
| Popis: | The autocorrelation function of vibrational frequency fluctuations of the CO ligand in carbonmonoxy myoglobin, C‰‰(t), is computed from molecular dynamics simulations. Electrostatic interactions are assumed to dominate the modulation of the CO vibrational frequency. The simulated C‰‰(t) is consistent with linear and nonlinear infrared spectroscopic measurements. The short-time decay of C‰‰ is dominated by dynamics of the distal histidine, and of a water molecule that can occupy the heme pocket. Correlated protein and solvent dynamics induce spectral diffusion of the CO frequency on longer time scales. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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