Sentence examples for molecular dynamic calculations from inspiring English sources

The molecular docking and molecular dynamic calculations have been studied.

Simulated annealing performed on this system using molecular dynamic calculations corroborated well with the experimental results.

Using molecular dynamic calculations, we studied the strain effects on the thermal conductivity and local heat flux distribution in thermoelectric Bi2Te3 nanofilm.

Additionally molecular dynamic calculations were performed to check the possibility and reliability of these calculations to predict the arrangement of the thiol molecules within the SAMs.

Such a mechanism was proposed by Xue and Kanzaki (2004), who suggested the formation of MOH complexes in highly depolymerized Ca, Mg, and Na silicate melts (NBO/T > 1) on the basis of molecular dynamic calculations and 1H MAS NMR observations.

Molecular dynamic calculations were performed using three models in order to obtain a stable configuration, and the calculations were conducted for 100 ps at 298 K under the canonical ensemble (NVT) where the amount of substance is defined as N, volume as V, and temperature as T.

Molecular dynamic calculation revealed the involvement of a thin solvent layer between the dye and the graphene surface affecting the interaction.

A study based on total energy and molecular dynamic calculation on molecular CNT to CNT joining methodology shows that the type of bonding present between CNTs is very strong, and a force larger than 3 nN will be required to disengage the joining structure [18].

The approach presented here combines quantum mechanical and molecular dynamic (MD) calculations and group additivity methods.

Molecular dynamics calculations showed stable structure for the MurD-inhibitor complex.

A method of optimizing molecular dynamics calculations is presented.