Sentence examples for molecular dynamics computations from inspiring English sources
This system is mainly targeted for the discipline of life sciences molecular dynamics computations.
In the present study, multi-ion potential of mean force molecular dynamics computations are carried out to clarify the mechanism of ion selectivity in the KcsA channel.
The results of this numerical model are in good agreement with some previous results, such as those obtained from molecular dynamics computations.
The molecular modeling for the CT complex was performed by using CS Chem3D Ultra, version 9 (Cambridge Soft Corporation, Cambridge, MA, USA) implemented with molecular orbital computations software (MOPAC), and molecular dynamics computations software (MM2).
For the Al 〈1 1 2〉 GBs, the modified method predicts a negative misorientation dependency for both the driving pressure threshold for initiating GB movement and the mobility, which agree with experimental findings and other molecular dynamics computations but contradict those predicted using the original method.
We have correlated results from molecular dynamics computations with various experiments to understand the characteristics of such delivery agents.
Molecular dynamics (MD) computations predict that the extent of gauche-character for poly vinylidene fluoride) (PVDF) is greater than that of its 50 mol% copolymer with trifluoroethylene, at both high temperatures and after annealing, PVDF is enriched in gauche-conformations upon cooling whereas the copolymer is enriched in trans-conformations.
In this study, we employed an atomistic molecular dynamics (MD) computation approach to quantify the Flory–Huggins parameters between poly(lactic acid) (PLA), poly(glycolic acid) (PGA), and tetracycline-HCl (TC-HCl) drugs, which can elucidate the thermodynamic stability and the interaction between drugs and PLGA polymers.
The energetics of this process has been investigated through molecular statics and dynamics computations and the causes of discrepancies are discussed.
Hydrocarbon systems have been intensively studied via numerical methods, including electronic structure computations, molecular dynamics and Monte Carlo simulations.
In fact by comparing molecular dynamics (MD) simulations to computations based on the Navier-Stokes equations Travis et al. [3] show that continuum theory may be applied to water flow down to around 3 nm.
