Sentence examples for enzyme docking from inspiring English sources

The binding mode of 25eα to this molecule and the role of fluorine atoms in that binding were speculated in an enzyme docking study.

Among the available crystal structures of the AChE enzyme, docking studies were performed on the Torpedo californica AChE (TcAChE) structure (PDB ID: 1EVE), considering that size and shape complementarity as well as the dual binding site nature of the donepezil was similar to xanthostigmine.

The binding energy (∆E binding) of the W361F variant enzyme docked with Rd (− 183.2 kcal mol−1) was lower than that with the wild-type enzyme (− 59.7 kcal mol−1).

Some of the synthesized compounds showed encouraging PDE4B inhibitory properties in vitro that is >50% inhibition at 30 μM that were supported by the docking studies of these compounds at the active site of PDE4B enzyme (dock scores ∼ −28.6 for a representative compound).

In the present study, the crystal structure of GoCR was determined at 1.65 Å resolution, and a computational strategy concerning substrate-enzyme docking and all-atom molecular dynamics (MD) simulation was established to help understand the molecular basis of enantiopreference and enantiorecognition for GoCR, and to further guide the design and engineering of GoCR enantioselectivity.

To explore the binding insights into the enzyme, molecular docking study was carried out using GOLD software.

Binding affinities of designed NCEs were studied on Reverse Transcriptase enzyme using docking studies and their ADME properties were also predicted.

A computational approach, involving a homology modeling of the enzyme and docking inhibitors within its active site, helped us rationalize the results.

To find out the accurate binding model for the active site of α-glucosidase enzyme, molecular docking analysis was performed using ligand fit of GLIDE software from Schrodinger (http://www.schrodinger.com/).schrodinger.com/

Guided by the target, the enzyme was docked to the cognate ribosomal surface, where it fit well into a deep cleft without contacting any ribosomal protein.

After we analyzed structural differences and similarities among these enzymes several docking studies were evaluated using the available crystal structures of LSD1 and the related oxidases to discover novel LSD1 inhibitors.