Sentence examples for molecular simulation in from inspiring English sources

In our investigation, drug resistance was found by our molecular simulation in the new N1 modeling structure to oseltamivir.

This review article intends to summarize the published reports on the applications of molecular simulation in adsorption, separation and diffusion.

Quantitative agreement with experimental data for all systems studied is achieved, further illustrating the value of molecular simulation in predicting lubricant properties and its potential for providing guidance in the design of synthetic lubricants with desired properties.

Based on poly N-isopropylacrylamide) (poly N-isopropylacrylamideo-AAc-co-tBAAm) pNIPAAms, we exandned the SRpoly NIPAAm-co-AAc-co-tBAAmdynamics by all-atom molecular simulation in varying conditions of tempoly NIPAAm-co-AAc-co-tBAAm

We used CADD to investigate the molecular simulation in drug design on the basics of structure-based drug design and molecular dynamics [ 13– 13].

We used CADD to investigate the basics of molecular simulation in drug design centered on structure-based drug design and molecular dynamics [ 5– 8].

The models were subjected to molecular simulations in solvated lipid bilayers to sample different receptor conformations.

2. Michel J. Current and emerging opportunities for molecular simulations in structure-based drug design.

The calculated saddle point configuration agrees well with the molecular simulations in literature.

With continual increases in computer power and improvements in molecular simulations, in silico methods may provide viable alternatives.

Herein, we summarize recent progress on molecular simulations in liquid-phase exfoliation, dispersion, and stabilization for nanoscale graphene.