Sentence examples for molecular simulation with from inspiring English sources

The comparisons of our adsorption isotherm obtained from molecular simulation with published experimental data are satisfactory.

Prior to the polymerization, the molecular simulation with the computer-aided design was used to help choose a suitable polymerization porogen for the molecularly imprinted pre-assembled system and study the interactions between l-NBP and the functional monomers.

In the previous study, the UGKS was developed for diatomic molecular simulations with translation and rotational motions.

Atomistic molecular simulations with explicit solvent are the most promising method for providing this information, by accounting more directly for the physical interactions that stabilize proteins.

This study serves as a first step toward understanding pressure characteristics in capillaries at the nanoscale using molecular simulations, with water nano-capillaries being the most intriguing and a near future goal.

The molecular simulations with Discovery Studio software are used for 3D representation of the SMD to identify its fundamental properties in the relevant energetic states, i.e., ground, metal to ligand charge transfer (MLC T, metal to metal charge transfer (MMCT) and the photo-activated catalyst states.

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

Further these inhibitory studies were confirmed by docking and molecular simulation of drugs with enzyme.

The binding mode of D719 was analyzed with molecular simulation.

Note that concentration profiles calculated with molecular simulation are found to be significantly different.

Better agreement with molecular simulation data for fluid mixtures is observed from this study.