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water moleculestructurethree-dimensional arraymolecular translationself-diffusionIn our model the main attention is paid to the interrelations of the structure of a three-dimensional array and the behaviour of the molecules forming it. The method chosen consists of the analysis of a distribution of a...
The hydrogen bond is modeled classically with Coulomb interactions, and shows significant improvement in predicting cluster behavior by adding directional character via an overlap between a lone pair orbital on oxygen and the hydrogen of an adjacent molecule. An implicit bond polarization is present due...
Newly formed H2CO3 is a protonated water molecule, resulting in a change of pH. CO2zH2O CA HzzHCO{3 ð3Þ Since the [H1] is equal to the [CO2], the change of CO2 can be replaced by change of [H1]. Therefore: JM,CO2 ~{DCO2 : L½CO2 Lx ~{DCO2 : L½Hz Lx ...
A Simple Model of Water and the Hydrophobic Effect We use a simple computational model, proposed originally by Ben-Naim, to study the anomalous properties of water and the hydrophobic effect. Water molecule... KAT Silverstein,ADJ Haymet,KA Dill - 《Journal of the American Chemical Society》 ...
Reactions catalysed by 2OG-dependentoxygenasesand relatedenzymes.(a)General scheme forhydroxylationby a2OGdioxygenase. A water molecule is shown before and after reaction to emphasise the exchange of oxygen withdioxygen.(b)TheIPNSreaction.(c)TheACCOreaction.(d)TheDAOCSreaction.(e)The trifunctional ...
At the simplest level of CG where a water molecule is represented as a single bead, it is well known that an isotropic potential cannot be used to accurately reproduce all of the thermodynamic properties of water simultaneously. In order to address this deficiency, we propose two CG potential ...
Most human pre-implantation embryos are mosaics of euploid and aneuploid cells. To determine the fate of aneuploid cells and the developmental potential of mosaic embryos, here we generate a mouse model of chromosome mosaicism. By treating embryos with a
The curve of integral heat of adsorption has an inflection at the transition point, and the differential heat of adsorption changes jumpwise. The values of these effects were estimated by the simplest model of formation of one and two hydrogen bonds between a water molecule and an adsorption ...
of the enzyme, and used them to construct negative enzyme-molecule pairs. We opted for creating more negative data points than we have positive data points, as this not only provided us with more data, but it also more closely reflects the true distribution of positive and negative data ...