Revealing the role of water in the acid-base interaction between the phosphate groups of DNA and the amino acid side chains of proteins: a density functional theory study of molecular models

Article Abstract:

A new study uses molecular models to investigate the salt bridges between DNA and the Lys, Arg, and His side chains of proteins at the B3-LYP/6-31g(d) level of theory.

DNA, Chemistry, Physical and theoretical, Physical chemistry, DNA-ligand interactions, DNA binding, Quantum chemistry

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Lattice resistance to hydrolysis of Si-O-Si bonds of silicate minerals: ab initio calculations of a single water attack onto the (001) and (111) beta-cristobalite surfaces

Article Abstract:

Hydrolysis of Si-O-Si linkages of beta-cristobalite by a single H2O molecule is studied within the cluster approach at the DFT (B3LYP) and MP2 levels of theory. Results of the study show that the OH groups produced by the reaction form H-bond with the nearby Si-OH and Si-O-Si surface species.

Science & research, All Other Basic Inorganic Chemical Manufacturing, Silicon & Inorganic Compounds, Chemical reactions, Biomolecules, Silicon compounds, Chemical properties

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Adsorption of 1,3,5-trinitrobenzene on the siloxane sites of clay materials: ab initio calculations of molecular models

Article Abstract:

A study investigated the adsorption mechanism in the interaction of 1,3,5-trinitrobenzene with the basal siloxane surface of clay minerals using ab initio calculations. It aimed to further investigate the hypothesis that siloxane sites play an important role in the adsorption of nitroaromatic compounds on clay minerals. Results suggest that the complexations of nitroaromatic compounds with siloxane sites of clay is primarily governed by dispersion reaction. Experimental methods and findings are presented.

Analysis, Case studies, Adsorption, Surface chemistry, Aromatic compounds, Nitrobenzenes

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