Sentence examples for molecular modelling applications from inspiring English sources

We review the use made to date of cloud computing for molecular modelling projects and the availability of front ends for molecular modelling applications.

Atomic charges are frequently used in molecular modelling applications such as molecular dynamics, docking, conformational searches, binding site prediction, etc.

The SOMA2 environment [1 3] is a web server based system offering a framework for integrating molecular modelling applications, including molecular data exchange.

Acceleration of molecular modeling applications with graphics processors are presented in [13].

There are two types of molecule editors: 3D editors, supporting creation of 3D molecular structures, mainly for use in molecular modeling applications, and 2D editors generating "flat" 2D molecule representations used as input to various molecular processing services, such as searches of chemical databases or the creation of chemical illustrations.

Although accurate quantitative predictions were not made, the example illustrates the potential benefits and problems of molecular modelling for engineering applications.

The article presents literature information on major computer software used for molecular modeling, its application in the development of MIP sorbents, as well as the advantages resulting from the implementation of computer-assisted techniques.

The rapid rise in desktop computing power has enabled relatively easy access to sophisticated applications in molecular modelling, computational chemistry, and machine learning, which have led to a burgeoning of the capability to produce QSARs for large and complex datasets.

Atomic charges are extensively used in many molecular modeling and chemoinformatics applications.

This paper reviews the application of molecular modelling techniques for the prediction of solvent effects on fundamental engineering processes.

In this short review, we discuss the recent application of molecular modelling and electronic structure calculations to the study of porous organic molecular materials.