A simulation of the release of fatty acid from intestinal fatty acid-binding protein was attempted, starting with the crystallographic model and using molecular-dynamic processes at different temperatures. The release of the ligand was observed only at high temperature, which perhaps makes the process unreliable in detail. Nevertheless, the overall behaviour of the protein, also confirmed by the simulation performed at room temperature, strongly supports the idea that the fatty acid leaves the protein through an opening formed by alpha-helix II and turns beta C-beta D and beta E-beta F. Additionally, it suggests a role for the lack of hydrogen bonds between the main chains of beta-strands D and E: this feature, observed in all the protein structures of this family which have currently been determined, seems to provide the structure with great flexibility, allowing the barrel to open and close without disruption of the hydrogen-bond network.
We have implemented a theoretical model for the numerical evaluation of the helical twisting power of chiral dopants in liquid crystal phases, on the basis of their shape and of solvent macroscopic properties. After summarizing the fundamentals of the method, the numerical procedure is briefly illustrated and the application to the case of biphenyl derivatives is presented.
Raman investigation of Peierls-Hubbard (TTF+)2 dimers in (TTF)2Mo6O19 and (TTF)2W6O19 salts have been performed. It was found that the resonance enhancement of Raman intensity of intramolecular vibration modes exists only when the frequency of excitation light fits to the localised electron transition, however, the resonance enhancement of intermolecular modes occurs when the frequency of excitation light corresponds to the charge transfer transition.
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