Sentence examples for molecular simulation of from inspiring English sources

Voelz, V. A., Bowman, G. R., Beauchamp, K. & Pande, V. S. Molecular Simulation of ab Initio Protein Folding for a Millisecond Folder NTL9.

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

This review describes our current understanding and challenges associated with the molecular simulation of the water carbon interaction.

SMMP is an open-source FORTRAN package for molecular simulation of proteins within the standard geometry model.

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

The size effect was studied by molecular simulation of a Lennard Jones fluid mixture adsorbed in zeolite 13X.

The results of molecular simulations of wetting transitions are presented.

The reasonable compliance between experimental results and molecular simulations of single-molecule pulling38 is noteworthy, especially considering the simplified nature of the simulations.

Joshi, K., Psofogiannakis, G., Raman, S. & van Duin, A. C. T. Reactive molecular simulations of protonation of water clusters and depletion of acidity in H-ZSM-5 zeolite.

Crystal structures and molecular simulations of the designed anion-conducting channelrhodopsin iC++ provide molecular insights that enable structure-based design of channelrhodopsins with desirable properties for use as optogenetic tools.

Moreover, recent molecular simulations of ion, substrate and antibiotics translocation through membrane pores are briefly summarized.