Sentence examples for molecular simulation software from inspiring English sources

With the aid of a molecular simulation software tool, we conclude that the particular growth directions represent the low-resistance paths for electron flow.

Folding@home uses the open source OpenMM library, which uses a bridge design pattern with two application programming interface (API) levels to interface molecular simulation software to an underlying hardware architecture.

26 Protein and ligand optimization was performed by molecular simulation software called Chemistry at Harvard Macromolecular Mechanics (CHARMm) force field using CHARMMing online tool.

Molecular dynamics simulations of the pentameric protein were performed using the GROMOS11 molecular simulation package.

For single proteins, understanding the molecular dynamics and conformation transitions is supported by molecular dynamics simulation software like Amber [ 56], Gromacs [ 57], CHARMM [ 58], NAMD [ 59] or Desmond [ 60].

The molecular dynamics simulation software Lammps was used to simulate the cutting of single crystal copper with SiC abrasive grains at different cutting angles (0o 45o).

In [30], scientists utilize autodock3, which is a molecular modeling simulation software used for protein ligand docking, both in hardware-based virtual machines and in Docker containers.

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

In this paper, we present a scalable, reusable platform to choreograph large virtual screening experiments over a computational grid using the molecular docking simulation software DOCK.

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

The software for molecular simulation used in this study was Discovery Studio 3.5 (DS 3.5; Accelrys Inc., San Diego, USA).