Sentence examples for molecular simulation calculations from inspiring English sources

The separation of binary H2/CH4 mixture through the 2D graphene channels has been investigated via molecular simulation calculations.

The MoSGrid (Molecular Simulation Grid) project is currently establishing a platform that aims to be used by both experienced and inexperienced researchers to submit molecular simulation calculations, monitor their progress, and retrieve the results.

Molecular dynamics simulation calculations predicted (R -dSp to favoR -dSpanto favorand (S)-dSp thefanti the syn form in the interior context of andNA duplex.

The studies include multi-spectroscopic and molecular simulation approach with theoretical calculations [13 15].

In this study, in order to design potential lead drugs for BACE1 inhibitor from nature products, computer-aided drug design (CADD) was employed to this research [ 19, 20], which includes molecular simulation and web server calculation [ 21, 22].

Several molecular simulation methods exist for the calculation of VLE in the cases of flash calculations and bubble-point calculations for fluid mixtures.

For storing both the input and output of the calculations, we have developed MSML (Molecular Simulation Markup Language), a CML derivative (Chemical Markup Language).

These materials were designed with the help of molecular simulation of anion formation energy and lithium binding energy calculations.

We present an application for the calculation of radial distribution functions for molecular centres of mass, based on trajectories generated by molecular simulation methods (Molecular Dynamics, Monte Carlo).

Molecular Simulation: a series of FeIII(OH x(OH2 4-x and FeII(OH2 4-x2)8-y clusters were pre-modeled from andinitio calculations in vacuum.

The molecular simulation program Charmm [44] version 33, using the param27 all-hydrogen parameter set and CMAP terms [45], was used for molecular dynamics calculations and subsequent analyses.