Sentence examples for several molecular dynamics from inspiring English sources

In this study, we conducted several molecular dynamics (MD) simulations to investigate the mechanical behaviors of BNNT-Al composites under tensile loading.

On the basis of this rescoring protocol we tested several molecular dynamics simulation protocols in combination with different MM-PBSA, and MM-GBSA calculation procedures using Amber 10 [2] and Gromacs 4 [3].

Several molecular dynamics (MD) simulations were used to sample conformations in the neighborhood of the native structure of holo-myoglobin (holo-Mb), collecting trajectories spanning 0.22 μs at 300 K.

In this study, several molecular dynamics simulations with all-atom explicit water at low pH condition were conducted to investigate the structural stability and aggregation behavior of the LYQLEN peptide of various sizes and its single glycine replacement mutations.

Several molecular dynamics simulations studying the influence of an electric field or a fluid flow on the rotation of a molecule fixed on a surface have been published by the same group.

Recently, several molecular dynamics studies on ammonia channeling in the protein matrix have been reported, revealing an open-gate mechanism proposed by Amaro and Luthey-Schulten (17) and roles of key residues in bacterial glucosamine-6-phosphate synthase by Floquet et al. (18).

Several popular molecular dynamics packages have already been ported for MDGRAPE-2, including Amber-6 and CHARMM.

Despite several methods of molecular dynamics simulations that are currently available for handling this type of rare events (see the section of Models and Methods), SMD has been seen as the most suitable method to address the binding/unbinding issues of biomolecules [24] [30].

Here we scrutinized the interaction between human cytochrome c and Apaf-1 by combining several molecular modeling approaches with molecular dynamics simulations.

These observations are meticulously investigated by loading and unloading several cubic specimens using molecular dynamics simulation.

Sample numerical results show that the predictions by the new model compare favorably with those by several existing continuum and molecular dynamics models.