title: [Calculation of spectral shifts of the mutants of bacteriorhodopsin by QM/MM methods].
abstract: In the present work spectral shifts of adsorption maxima for the number of mutants of bacteriorhodopsin have been calculated using QM/MM hybrid methodology. Along with this calculation an analysis of possible mechanisms of spectral modulation has been performed. Also we have carried out a comparative analysis of modern quantum chemical methods in respect of the level of optical spectra predictability they allow. We have shown that modern hybrid quantum chemical methods reach an acceptable level of preciseness when applied in the calculation of spectral shifts even if the absolute values of adsorption maxima predicted by these methods are underestimated. The number of rules has been found linking the value of spectral shift with the structural rearrangement in the apoprotein. The methods we were using as well as those rules we have found out both may be useful for development of nanoelectronical devices based on mutant species of bacteriorhodopsin (memory elements, optical triggers etc.).
authors.forename: F S
authors.initials: FS
authors.lastname: Orekhov
authors.forename: A K
authors.initials: AK
authors.lastname: Shaĭtan
authors.forename: K V
authors.initials: KV
authors.lastname: Shaĭtan
mesh_terms: D001436:Bacteriorhodopsins / Q000737:chemistry* / Q000235:genetics; D006217:Halobacterium / Q000737:chemistry* / Q000235:genetics; D008956:Models, Chemical; D056004:Molecular Dynamics Simulation; D009154:Mutation; D013057:Spectrum Analysis / Q000379:methods
chemical_list: D001436:Bacteriorhodopsins