Marked variations of dissociation energy and H-bond character of the guanine-cytosine base pair induced by one-electron oxidation and Li(super +) cation coupling

Article Abstract:

An investigation of the variation of dissociation energy and H-bond character of the G-C cation and the Li-GC is presented by employing density functional theory (B3LYP) with the 6-31+G*basis set. The analysis of the activation energy for the proton-transfer process concludes that the GC(super +) before and after proton transfer can exist simultaneously in the gas phase, but for the Li-GC(super +), the LiGC(super +) without proton transfer is the dominating species in the gas phase.

Biological Product (except Diagnostic) Manufacturing, Drugs, Guanine, Cytosine, Methods, Oxidation-reduction reaction, Oxidation-reduction reactions, Dissociation, Dissociation reactions, Atomic properties

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[Ca.sup.2+] selectivity of the sacroplasmic reticulum [Ca.sup.2+]-ATPase at the enzyme-water interface and in the [Ca.sup.2+] entrance channel

Article Abstract:

The density functional theory (DFT) method was used to determine the physicochemical nature of [Ca.sup.2+] selectivity over [Mg.sup.2+] on the surface of the sacroplasmic reticulum (SR) [Ca.sup.2+]-ATPase. The findings show that electronegative protein cavities at the enzyme-water interface and in the entrance channel prefer to bind [Mg.sup.2+] rather than [Ca.sup.2+] due to the stronger electrostatic interaction between [Mg.sup.2+] and ligands.

Usage, Calcium channels, Membrane proteins, Adenosine triphosphatase, Density functionals, Density functional theory, Tryptophan, Chemical properties, ATPases

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