Sentence examples for molecular dynamics software from inspiring English sources

In addition, the review provides guidelines for its application in conjunction with the molecular dynamics software package GROMACS.

This paper presents a molecular mechanics study using a molecular dynamics software (NAMD) coupled to virtual reality (VR) techniques for intuitive bio-nanorobotic prototyping.

Working under Professor Markus Buehler, head of the Department of Civil and Environmental Engineering, Denham used density functional theory and molecular dynamics software to analyze the potential for applications in electronics.

Here, we discuss the role of electronic coarse-graining in predictive multiscale materials modelling and describe the first implementation of the method in a general purpose molecular dynamics software: QDO_MD.

A library of 24 kinds of common functional monomers for preparing molecular imprinted polymer (MIP) was built and their interactions with RhB in acetonitrile were calculated using the molecular dynamics software (Gromacs 3.3).

A library of 15 kinds of common functional monomers for preparing molecular imprinted polymer (MIP) was built and their interactions with SM2 in acetonitrile were calculated using the molecular dynamics software (GROMACS 3.3).

We present a software module which allows one to efficiently perform molecular dynamics and local minimization calculations in internal coordinates when incorporated into a molecular dynamics package.

Seven chimeric NHases were designed using STAR (site targeted amino recombination) software and molecular dynamics to determine the crossover sites for fragment recombination.

The molecular modeling for the CT complex was performed by using CS Chem3D Ultra, version 9 (Cambridge Soft Corporation, Cambridge, MA, USA) implemented with molecular orbital computations software (MOPAC), and molecular dynamics computations software (MM2).

In many molecular dynamics simulation software packages and hardware implementations, piecewise polynomials are used to represent and compute pairwise potential functions efficiently.

Geometry was optimized using simulated annealing algorithm with the help of Desmond molecular dynamics simulations software tool.