Sentence examples for molecular simulation for from inspiring English sources
Self-diffusion and mutual diffusion of CO2 CH4 mixture are investigated through molecular simulation for the first time.
So far there are few reports in which the accuracy of the molecular simulation for the different amine-epoxy systems are addressed.
The developed method would hold great promise in further molecular simulations for structure and properties of epoxy resin or other cured systems.
Membrane selectivity and gas permeability of bio-MOFs were computed considering flexibility of the structures in molecular simulations for the first time in the literature.
The scaling assumed is consistent with that predicted using molecular simulations for good solvent conditions by Avramova and Milchev and by Cui, Ding, and Chen.
To answer this question, we analyzed data from molecular simulations for a 20-residue polyglutamine peptide and concluded, in accord with experimental results, that water is a poor solvent for this system.
Our selection of literature is intended to illustrate significant insights, concepts and understanding, as well as the current scope of using molecular simulations for understanding polymorphic transitions in an accessible way, rather than claiming completeness.
After showing the good agreement between experiments and molecular simulations for single-component adsorption isotherms of several gases in various bio-MOFs, adsorption selectivity and working capacity of these materials were predicted for CO2/CH4 separation.
Because of significant uncertainties in quantum-mechanical calculations and the semi-empirical nature of force-field models, computational efficiency makes the classical density functional theory a valuable alternative to molecular simulations for future development and application of multiscale modeling methods.
The WeNMR portal [ 18] can be used for molecular simulations for NMR-based structure elucidation.
These successful applications provide encouragement to practitioners of molecular simulations for testing the validity of these methods further on a diverse set of proteins, nucleic acids, and their complexes.
