Computer modeling in materials chemistry

Surface Chemistry in Nanoscale Materials

Although surfaces or, more precisely, the surface atomic and electronic structure, determine the way materials interact with their environment, the influence of surface chemistry on the bulk of the material is generally considered to be small. However, in the case of high surface area materials such as nanoporous solids, surface properties can start to dominate the overall material behavior. Th...

Chemistry of Peptide Materials

Aib α-Aminoisobutyric acid or Cα-methylalanine (αMe)Phe Cα-methylphenylalanine (αMe)Val Cα-methylvaline BOP (Benzotriazol-1-yloxy)tris(dimethylamino)phosphonium CIP 2-Chloro-1,3-dimethylimidazolidium phosphate Db z g Cα,α-dibenzylglycine Deg Cα,α-diethylglycine Dφg Cα,α-diphenylglycine Dp n g Cα,α-di-n-propylglycine EDC 1-(3-Dimethylamino)propyl-3-ethylcarbodiimide HATU 2-(1H-7-aza-1,2,3-benzot...

Chemistry. Chemistry in a computer: advancing the in silico dream.

Computer Aided Molecular Modeling Of Membrane Metalloprotease

Molecular modeling is a set of computational techniques for construction of 3D structure of a protein especially membrane bound proteins whose structures can not be elucidated using experimental techniques. These techniques has been applied in the study of membrane metalloproteases for comparing wild and mutated enzymes, docking inhibitors in the catalytic site and examination of binding pocket...

High performance computing in materials chemistry

Computer modelling techniques are now influencing almost all areas of chemistry, but there is no sub-discipline in which they have had a greater impact than materials chemistry. Simulation techniques are now used routinely to generate accurate models of the structures of crystalline and amorphous solids, and to study surfaces and defects of complex materials and their properties; while the chal...