Sentence examples for main molecular dynamics from inspiring English sources

The energy of each system was then minimized as follows prior to the main molecular dynamics simulation run.

ms2 features the two main molecular simulation techniques, molecular dynamics (MD) and Monte-Carlo.

Investigation of the aperture of the "main door" by molecular dynamics showed a potential new mechanism of resistance for Y332S, D340H, and Y332S/D340H hBChE variants.

The Molecular Simulation Markup Language (MSML) [ 28] has been developed in MoSGrid and forms a metadata format for domain, job, and workflow data especially for the three main domains quantum chemistry, molecular dynamics, and docking.

The second stage in Box 1 represents the main computational loop of a molecular dynamics simulation.

Due to their spatial features their main applications are related to molecular dynamics and cellular population dynamics.

However, silicon is removed in ductile mode; phase transformation and amorphization are the main deformations during nanometric cutting, observed by molecular dynamics simulation.

Monte Carlo and molecular dynamics simulations are the two main numerical approaches to modeling molecular self-assembly and ordering.

Molecular dynamics simulations allowed pinpointing the main features of cAMP driven conformational transition and dissecting the contributions of geometric factors governing the functioning of the biosensor.

Molecular dynamics simulations of a semi-flexible main chain LCP (liquid crystalline polymer) have been carried out using a newly developed model named solo-LJ-spring-GB model.

We review here recent molecular dynamics studies at multiple resolutions highlighting the main features of cholesterol-GPCR interaction.