Sentence examples for molecular dynamics provided from inspiring English sources
The combination of bioinformatic tools for genome analysis, comparative protein modeling, docking calculations and molecular dynamics provided a powerful strategy for the elucidation of molecular mechanisms and structural features of FeSII-nitrogenase interaction.
On the other hand, molecular dynamics provide accurate results, while nanowire geometries studied with this computationally demanding technique usually remain confined to dimensions below those of practical interest.
Molecular dynamics analyses provided information on the dynamic behavior of protein-substrate interactions and on the role played by the solvent in RpfB function.
We subsequently applied an existing model, based on simplified molecular dynamics, that provided a correct description of the dynamic modulus from knowledge of the form of the molecular weight distribution and the materials' rheological constants GN0 and η0.
Analysis of molecular dynamics simulations provided important guidelines for the further modification of the lead compounds.
Zhang et al. simulated the absolute adsorption and excess adsorption capacity of medium rank coal to CO2, CH4, and C2H6 gas using molecular dynamics, and provided a theoretical support for improving coalbed methane recovery using CO2 injection.
A short review of recent progress in empirical energy minimization and molecular dynamics is provided.
Molecular dynamics simulations provided an ensemble of conformations which allowed further evaluation of stability of the protein contacts and of their impact on the structure of the PatchDock' complex (Figs. 5, 6 and 7).
In a related study, molecular dynamics simulations provided a warning that significant differences can be observed in the ligand sphere of the Mg2+ when starting from apparently similar X-ray structures.
The implementation of this inverse problem under a molecular dynamics framework provides verification of this methodology.
Furthermore, molecular dynamics simulations provide information on the structural coherency of the precipitates and hence justify the sequential parameter transfer.
