Sentence examples for molecular simulation program from inspiring English sources
We present a comprehensive molecular simulation program package, the Peking University Drug Design System (PKUDDS), which runs on personal computers.
This work presents the molecular simulation program ms2 that is designed for the calculation of thermodynamic properties of bulk fluids in equilibrium consisting of small electro-neutral molecules.
The molecular simulation program Charmm [44] version 33, using the param27 all-hydrogen parameter set and CMAP terms [45], was used for molecular dynamics calculations and subsequent analyses.
The molecular simulation program CHARMM was used to derive the force fields of both structures [ 30].
It is a grid based docking which uses CHARMM molecular simulation program to dock ligands within the active site of receptors.
In light of the special need of nano-engineering, an ultra-large scale and high-performance molecular dynamics(MD) simulation program was implemented.
GROMACS comprises an efficient and high-throughput molecular simulation suite of programs that allow for hardware scaling, both in multiple computer clusters and in single computers using multiple cores and graphics accelerators, using both Message-Passing Interface (MPI) and Open Multi-Processing (OpenMP) parallelization.
Yet Another Scientific Artificial Reality Application (YASARA) is a molecular graphics, modeling, and simulation program with diverged application where YASARA-minimization server uses YASARA force field for energy minimization that can optimize the damage of the mutant proteins and thus precisely calculates the energy.
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.
The availability of user-friendly molecular modeling programs has made MD simulations possible for researchers whose main interest is not molecular simulation.
The simulation program can measure these effects.
