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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
Ammonia is the preferred nitrogen source for many algae including the cyanobacterium Synechococcus elongatis (Synechococcus R-2; PCC 7942). Modelling ammonia uptake by cells is not straightforward because it exists in solution as NH(3) and NH (4) (+) . NH(3) is
Journal of ethnopharmacology, 142(3), 647-656 (2012-06-13)
Zhibai Dihuang Pill (ZDP) is one of ancient traditional Chinese medicines (TCMs), which is usually used for the treatment of kidney deficiency for thousands of years in China. Traditional Chinese medicines (TCMs) usually operate in vivo through multi-components, multi-ways and
Journal of computational chemistry, 33(30), 2440-2449 (2012-07-28)
We have developed a "Natural Bond Critical Point" (NBCP) module for the natural bond orbital (NBO) program that allows mutual analysis of NBO-based versus Bader-type quantum theory of atoms in molecules (QTAIM) topological descriptors of chemical bonding interactions. Conventional QTAIM
Our team of scientists has experience in all areas of research including Life Science, Material Science, Chemical Synthesis, Chromatography, Analytical and many others.