Sentence examples for molecular modelling program from inspiring English sources

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.

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.

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

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].

We have recently completed a full rearchitecturing of the Rosetta molecular modeling program, generalizing and expanding its existing functionality.

A molecular modeling program was used to design triacylglycerol molecules with different fatty acid (e.g. oleic and linoleic) chains to illustrate their effect on the crystallization process.

The DDMI protocol is implemented within the Rosetta molecular modeling program and uses rigid-body docking, sequence design, and gradient-based minimization of backbone and side-chain torsion angles to design low-energy interfaces between the scaffold and target protein.