Continuum simulations of acetylcholine consumption by acetylcholinesterase: a Poisson-Nernst-Planck approach

Article Abstract:

The Poisson-Nernst-Planck approach is used for studying the effects of ion and substrate concentrations on the reaction rate and rate coefficient in biomolecular system, especially for acetylcholine consumption process by acetylcholinesterase. The results have estimated reaction rates at various conditions and have shown that the concentrations of charged substrates should be coupled with the electrostatic computation for describing neurotransmission and other reaction processes.

Measurement, Chemical reaction, Rate of, Chemical kinetics, Acetylcholinesterase

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Molecular simulation study of the potentials of mean force for the interactions between models of like-charged and between charged and nonpolar amino acid side chains in water

Article Abstract:

The potentials of mean force (PMF) of the interactions between models of like-charged and between models of charged and nonpolar amino acid side chains in water to design improved side chain-side chain interaction potentials for our united residue UNRES force field for protein-structure prediction. It is seen that the PMF curves for pairs of simple ions in water are quite complex and possess minima even for pairs of positively or negatively charged ions.

Ions, Amino acids

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Diffusion in porous solids: the parallel contribution of gas and surface diffusion processes in pores extending from mesoporous region into the microporous region

Article Abstract:

The ratio of adsorbed molecules to gas molecules in the pores may be very high if there is a large surface area associated with the pores, when a species diffusing in a porous solid is adsorbed to some extent. There are also cases in which mode of transport of an adsorbing species is limited to gaseous diffusion.

Influence, Environmental aspects, Gas as fuel, Gaseous fuels

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