Sentence examples for molecular modelling programs from inspiring English sources

The system enables communication and data exchange between molecular modelling programs on different computing platforms by employing a general data exchange format, CML Chemical Markup Languagee) [5].

"Shane Hope, whose work involves working with molecular modelling programs and writing his own scripts to enhance them, is an example".

Besides those, a variety of 2D/3D visualization and molecular modelling programs, as well as ab initio, semi-empirical and molecular dynamics codes are packaged by the Debichem in Debian.

Using Modeller-6, a molecular modelling program that implements an automated approach to comparative protein structure modelling by satisfaction of spatial restraints [28] was used for determining the three dimensional model of H. pylori ICD.

High quality synthetic receptors were obtained with the best monomer found using the molecular modelling program.

In addition the molecular modelling program yielded information regarding the thermodynamic stability of the pre-polymerisation complex.

Many aspects of the sketched protocol are challenging and require substantial expertise in the areas of molecular modelling, programming and statistical mechanics.

In this study we utilised the molecular modelling program DOCK to analyse the 249,071 compounds of the National Cancer Institute Database and retrieved those compounds with high predicted affinity for XR.

All calculations were carried out with Spartan'10 v1.1.0 Molecular Modelling program [47] at the DFT M06/LACVP* level in order to maximize the accuracy on the chemically active electrons of the reactions while minimizing computational time.

The three-dimensional model of RelE2Spn toxin was constructed using Geno3D molecular modelling program (pBIL.icp.fr.Geno3D, http://geno3d-pbil.ibcp.fr) and the 2.3 Å resolution X-ray crystallographic structure of the P. horikoshii OT3 aRelBE complex [10] (PDB ID 1wmi), and the 2.1 Å resolution X-ray crystallographic structure of the M. jannaschii MjRelBE complex [11], (PDB ID 3BPQ) as templates.

Visual analysis of obtained models was done with the BODIL molecular modelling program.