Computer simulation studies of finite temperature conformational equilibrium in alanine-based peptides

Article Abstract:

Computer simulations were used in observing the conformational equilibria in the poly-alanine peptides, (Ala(sub 8)(super +)), (Ala(sub 16)(super +)) and the lysine-doped poly-alanine peptide (Ac-(AAAAK)(sub 3)A-NH(sub 2)(super 3+)). Two-dimensional umbrella sampling techniques along with multiple time step molecular dynamics were used in carrying out the computer simulations. Results indicated that the 3K peptide has a helical structure in vacuum and in solution. The poly-alanine peptides form compact complexes in vacuum so that solvation will occur on the N-terminus.

Analysis, Peptides, Proteins, Alanine, Protein conformation

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Generation of Lewis acid sites and catalysis

Article Abstract:

The Lewis acid sites formed on FSM-16 after the catalyst were pretreated above 873 K. These sites catalyzed methylamine synthesis at 673 K. This catalytic activity was enhanced when the pretreatment temperature was gradually increased up to 1273 K, but the structure of FSM-16 was not altered. Reactions catalyzed over Bronsted acid sites exhibited the highest rates when FSM-16 was pretreated at 673 K.

Research, Silica, Catalysis, Silicon dioxide, Acidity function

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