Sentence examples for molecular simulation samples from inspiring English sources
Molecular simulation samples were prepared using a virtual polymerization algorithm, Polymatic, with DVB contents ranging from 0 to 50 mol%.
Much of the discussed insights were obtained from molecular simulation using advanced sampling techniques, briefly summarized herein for both nucleation-controlled and diffusion-controlled aggregate formation.
Hence, our aim is to rationalize the experimental activity of known NNRTIs against a variety of RT mutants by combining molecular modeling, long-timescale atomistic molecular dynamics (MD) simulation sampling and ensemble docking.
Predictions of methane adsorption, carried out at 258 and 298 K and high pressures by molecular simulation, indicate that our sample ACF3 can reach the uptake of 14.99 wt% at 4.0 MPa and 298 K, which is comparable with the best result in the literature.
Experimentally determined branching densities of the fractions agreed well with a molecular simulation based on a random sampling polycondensation model.
One of the greatest challenges in molecular simulation is the limited conformational sampling due to slow barrier crossing on the rugged energy landscape of complex biomolecules and to the relatively short simulation time.
Given a receptor, molecular docking simulations sample a large number of orientations and conformations of a ligand inside its biding site.
In this study, we use explicit solvent molecular simulation together with a novel enhanced sampling method that utilizes concepts from network theory to map out the conformational transition between active and inactive states of L1L.
To address these challenges, we adapt a Monte-Carlo based, rare-event sampling technique, Transition Path Sampling (TPS), which was developed by the molecular simulation community.
Enhancing sampling and analyzing simulations are central issues in molecular simulation.
The sparsely sampled deformations are extended to the full atomic structure by molecular simulation (Wriggers et al., 2000, 2004).
