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Physical chemistry chemical physics : PCCP, 15(13), 4707-4714 (2013-02-21)
Using density functional theory calculations, we report on the adsorption of methylamine on gold and compare its adsorption to a selection of alkylamines, methanol and methanethiol. On the (111) surface, the amines, thiol and alcohol bind in the ontop site
Molecular dynamics simulations have been performed to investigate the binding of tris(hydroxymethyl)-aminomethane to the surface of the core domain of the mouse cellular tumor antigen p53 employing the GROMOS and 53A6 force field parameter sets. A close investigation of the
Symmetric and non-symmetric 2-(N-H, N-methyl, N-ethylenyl and N-aryl)guanidinebenzothiazoles were synthesized from the reaction of ammonia, methylamine, pyrrolidine and aniline with dimethyl benzo[d]thiazol-2-yl-carbonodithioimidate as intermediate. The products were characterized by ¹H-, ¹³C-NMR spectroscopy and three of them by X-ray diffraction analysis.
The journal of physical chemistry. B, 116(51), 14788-14804 (2012-11-23)
We study the initial steps of the interaction of water molecules with two unsolvated peptides: Ac-Ala(5)-LysH(+) and Ac-Ala(8)-LysH(+). Each peptide has two primary candidate sites for water adsorption near the C-terminus: a protonated carboxyl group and the protonated ammonium group
The journal of physical chemistry. B, 117(1), 316-325 (2012-12-15)
Proton-coupled electron transfer can occur through concerted (electron-proton transfer, EPT) or sequential mechanisms, but this distinction becomes less well-defined for photoinduced reactions. These issues have been examined with transient absorption experiments on a hydrogen-bonded complex consisting of p-nitrophenylphenol and t-butylamine.
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