Molecular modelling of dimetal systems

Molecular Modelling of Proton Transfer Kinetics in Biological Systems

Long-range proton transfers play an essential role in biological cells, particularly in enzymes and bioenergetic systems. The determination of the threedimensional structure of a number of physiologically important proteins and the impressive advances of simulation techniques have stimulated over about 20 years a number of theoretical studies devoted to biological proton transfers. Simulations ...

Molecular modelling.

The enormous pressure that the pharmaceutical and biotech companies are facing, has created the need to apply all available techniques to decrease attrition rates, costs and the time to market. Currently, one of the most widely applied techniques in drug discovery is computational chemistry and molecular modelling. This branch of science is centred on applying the fundamental laws of physics an...

Membrane systems for molecular computing and biological modelling

Membrane computing is an emerging research field that belongs to the more general area of molecular computing, which deals with models of computation inspired by biomolecular processes, which are seen as information-processing mechanisms. Membrane computing aims at defining computational models, called membrane systems or P systems, which abstract from the functioning and structure of the cell....

Diffusion in micellar systems: theory and molecular modelling

Theoretical modelling of carrier transports in molecular semiconductors: molecular design of triphenylamine dimer systems.

Charge transport in molecular systems and biosystems can be different from that in inorganic, rigid semiconductors. The electron-nuclear motion couplings play an important role in the former case. We have developed a theoretical scheme to employ the Marcus electron transfer theory coupled with a direct diabatic dimer model and the Brownian diffusion assumption to predict the carrier mobility fo...