Sentence examples for molecular simulation tools from inspiring English sources
MSML has been designed to store structural information on small as well as large molecules and results from various molecular simulation tools and docking tools.
This chapter discusses the structural characterization of nano- and mesoporous materials by molecular simulations and describes the advantages of using simple molecular simulation tools, such as standard grand canonical Monte Carlo simulation method (GCMC) performed in individual pores, to precisely characterize adsorbent materials.
Discrete models underpin state-of-the-art molecular dynamics simulation tools.
With the aid of a molecular simulation software tool, we conclude that the particular growth directions represent the low-resistance paths for electron flow.
A lot of molecular simulation and visualization tools or packages have been developed [1 9].
Software is valuable in nanomaterials research for molecular simulation and modeling tools that extend our ability to more accurately understand the nanoscale phenomena.
The molecular fundamentals underlying each method are highlighted, and the use of molecular simulation as a tool for the design and application of nanostructured biocatalysts, although at a nascent stage, is presented.
The results of this study indicate that static molecular simulation is a useful tool to predict the bulk-level nonlinear mechanical behavior of polymers for finite deformations.
In an effort to complement both all-atom molecular dynamics and coarse-grained simulation tools, we have developed a an agent-based the dynamical, functional model capturing the surface chemical reaction of cellulose hydrolysis by enzymes at the molecular level.
We note that analysis tools within molecular simulation packages that calculate SASA, such as the g_sas module in GROMACS, often base definitions of polar and non-polar surface areas on atomic partial charges taken from the molecular potential being used.
Molecular docking is a powerful and a widely used tool in molecular simulation, which is approximated to a lock-and-key process.
