Myoglobin, multiple conformational

Fiber, R. Karplus, M. Multiple conformational states of proteins a molecular dynamics analysis of myoglobin. Science 235 318-321, 1987. 

To increase the enantioselectivity of these myoglobin metalloenzymes, Lu and co-workers have successfully utilized a covalent linkage approach [62], In an earlier attempt a Mn(III)-salen complex was incorporated into apo-myoglobin by mutating residue 103 to cysteine, followed by modification with a methane thiosulfonate derivative of Mn(III)(salen) (Figure 5.16). This catalyst showed sulfoxidation activity however, the ee was only 12 %. As such a low ee might be a result of the ability of the bound ligand to exist in multiple conformations within the protein cavity, it was hypothesized that the rotational freedom of the salen complex could be limited if it was anchored at... 

R. Elber and M. Karpins (1987) Multiple conformational states of proteins A molecular dynamics analysis of Myoglobin. Science 235, pp. 318-321 P. Deuflhard, W. Huisinga, A. Fischer, and C. Schiitte (2000) Identification of almost invariant aggregates in reversible nearly uncoupled Markov chains. Lin. Alg. Appl. 315, pp. 39-59... 

R. Elber and M. Karplus, Science, 235, 318 (1987). Multiple Conformational States of Proteins A Molecular Dynamics Analysis of Myoglobin. 

The picosecond internal dynamics of myoglobin was explored by measuring inelastic neutron scattering by Smith et al. [25]. At low temperatures they found the dynamics to be harmonic while at higher temperatures a considerable quasielastic scattering was detected. Agreement between the experimentally observed spectra and that calculated from molecular dynamics simulations also showed evidence for restriction of the conformational space sampled at 80 K relative to 300 K. On the basis of these results it was concluded that the protein is trapped in local minima at low temperatures in accord with the multiple substate model suggested by low temperature flash photolysis experiments and previous molecular dynamics simulations. Comparison of atomic fluctuation data sets collected at both 325 K and 80 K confirms that the room temperature... 

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