Sentence examples for molecular simulation we from inspiring English sources

Through molecular simulation, we identify the main molecular-level descriptor that influences bulk solvent viscosity.

Recently using a comprehensive molecular simulation we studied the interaction dynamics of ERα LBDs in a homo-dimer.

With validated evidence from experiments and virtual screening of different precursors and possible products by molecular simulation, we have determined that hydroxy-containing polyimides can be thermally rearranged into poly biphenylene bisimide) polymers under designed conditions.

From the CV voltammograms combined with the results from molecular simulation, we concluded that the first reduction occurred at oxadiazole moiety and benzo[c]cinnoline moiety was responsible for the second reduction.

By means of molecular simulation we can monitor the evolution of a forming molecular crystal nucleus as a function of size.

Using molecular simulations, we investigate natural gas transport and storage in nano-pore networks.

From molecular simulations, we revealed the OCT4-SOX17 interfaceon interfand and elucidated the SOX-dependent motif preference of OCT4.

Using coarse-grained molecular simulations, we explored the distribution of CaM conformations in the presence of crowding agents.

By means of molecular simulations we propose that the enantioselectivity of such membranes can be improved in a bio-inspired way.

Using molecular simulations, we demonstrate the prominent separation capacity of a Lithium doped carbon nanotube membrane under flue gas conditions, far beyond the upper limit.

Using molecular simulations, we show that kerogen preferentially retains CO2 over CH4 and that the majority of CO2 either generated during kerogen maturation or injected in EOR will remain trapped in the kerogen matrix.