Sentence examples for use a docking simulation from inspiring English sources

It is also surmisable to use a docking simulation to validate or even identify potential binding sites, which then can be described in more detail.

A docking simulation using the ligand-binding pocket of the Rho kinase model helped to comprehensively understand and to predict the structure activity relationship of the inhibitors.

In a docking simulation that uses a general shape complementarity search, the receptor is fixed to the grid space and the ligand is rotated and translated in the grid space.

To this end, a docking simulation was carried out using a predictive docking tool to obtain modeled structures of the VEGF SPARC complex.

Below we describe the different steps involved in processing a docking simulation, including the definition of the rigid and flexible receptor models, the preparation of the ligands, particularly the reference ligands' position that will be used in our supervised docking simulations.

The size of the binding pocket was measured using the Docking Simulation Module in Sybyl.

In this paper, we present a scalable, reusable platform to choreograph large virtual screening experiments over a computational grid using the molecular docking simulation software DOCK.

We modeled consensus v3 loop based epitopes Pepstr a peptide modeling tool and HLA dRB1*1501, DRB1*1502, DRB1*1301, DRB1*1302, DRB1*1101-05 usIng I tasser, an ab initio modeller, interaction studied between HLA alleles and epitopes using docking simulation models generated by Flexpepdock.

For the crystal structure of P450 1A1, subunit A was used for docking simulations.

The binding mode of this compound in tubulin was predicted using the molecular docking simulation.

LibDock protocol was used in further docking simulation.