Gas sorption and barrier properties of polymeric membranes from molecular dynamics and Monte Carlo simulations

Article Abstract:

Molecular dynamics and Monte Carlo simulations were carried out to formulate a technique to compute solubility coefficients of gases like [O.sub.2], [H.sub.2]O (vapor) and [N.sub.2] and C[O.sub.2] in polymeric matrices by applying first principle predictions. It is inferred that the large confidence limits are thoroughly linked to the conformational changes in the polymers due to the thermal fluctuations, which are considered as a feature of each polymer and the nature of its interaction with the solute at the microscale.

Science & research, Research, Membranes (Biology), Monte Carlo method, Monte Carlo methods, Sorption

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Exploring the molecular mechanism for color distinction in humans

Article Abstract:

The role of the red, green and blue human opsin structures in modulating the absorption properties of 11-cis-retinal bonded to the protein through a protonated Schiff base (PSB) is examined. The analysis has revealed that the conformational twisting of the 11-cis-retinal PSB plays a vital role in the green to blue opsin shift, whereas the dipolar side chains in the binding pocket plays a surprising role of red-shifting the blue opsin with respect to the green opsin, as a fine adjustment to the opsin shift.

Rhodopsin, Schiff bases, Chemical properties

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