Sentence examples for docking investigations from inspiring English sources
Molecular docking investigations showed that the trimethoyphenyl ring of compound 5k occupied a position near the cofactor-binding site in the rhDHFR-inhibitor complex, with close intermolecular contacts with Asp21, Phe31, Ser59, Ile60 and Pro61.
Herein, structural computational approach is conducted to elucidate the Nb-AahII interactions that support the biological characteristics, using Nb multiple sequence alignment (MSA) followed by modeling and molecular docking investigations (RosettaAntibody, ZDOCK software tools).
Molecular docking investigations performed at the hA2A AR crystal structure and at a homology model of the hA1 AR allowed us to represent the hypothetical binding mode of our derivatives and to rationalize the observed SARs.
Following docking investigations, based on theoretical models of truncated SK2 and SK3 channels, the benzyl side chain of N-methyl-laudanosine (NML) was functionalized in order to target this specific amino-acid residues.
Molecular docking investigations show that the compounds maintain conserved hydrogen bonds between the pyrimidine ring and the enzyme as well as form van der Waals interactions with critical residues in the active site.
To obtain new potent inhibitors of ALK, we conducted lead optimization using 3D-QSAR modeling and molecular docking investigation of 2,4-diaminopyrimidines and 2,7-disubstituted-pyrrolo[2,1-f][1,2,4]triazine-based compounds.
Docking investigation of 6g with FXa protein revealed that the pyrimidone ring of 6g formed a π π interaction with the phenyl ring of Tyr99, and the carbonyl group in the P1 moiety formed multiple hydrogen bonds to Ser214 and Trp215.
The Tilbury Docks investigation has already resulted in six people being sentenced to a total of 64 years.
We used computer-aided virtual drug screening [ 41] with data from the traditional Chinese medicine Database@Taiwan (http://tcm.cmu.edu.tw/) [ 42] for the investigation of docking simulation and employed molecular dynamics for the investigation of changes under the static and dynamic conditions to determine natural, effective lead compounds with fewer putative side effects.
The results of the best QSAR model were further compared with structure-based investigations using docking studies with the crystal structure of EGFR kinase domain.
We are investigating this incident thoroughly, and the K5 units have been docked until the investigation is complete," the mall said.
