Solution conformations of wild-type and mutated Bak BH3 peptides via dynamical conformational sampling and implication to their binding to antiapoptotic Bcl-2 proteins

Article Abstract:

The aim of the investigation is to show that the solution conformations of this Bak BH3 peptide through extensive molecular dynamics (MD) simulations in water using a recently developed self-guided MD simulation (SGMD) method. Analysis of representative conformations of the R5A mutant suggested that the relatively stable helical segment close to the N terminus may greatly facilitate its binding to Bel-xL.

Peptides

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Interaction of water molecules with SiC(001) surfaces

Article Abstract:

The interaction of water molecules with the polar Si- and C-terminated surfaces of cubic silicon carbide by means of ab initio molecular dynamics simulations at finite temperature are investigated. The results reveal that water dissociates on the Si-terminated surface, at all coverages, enhancing the surface hydrophilic character, while the C-terminated surface is hydrophobic.

All Other Basic Inorganic Chemical Manufacturing, Industrial inorganic chemicals, not elsewhere classified, Silicon Carbide, Water, Silicon carbides, Atomic properties

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