Sentence examples similar to molecular modeling of docking from inspiring English sources

Molecular modeling of flumatinib docked to the KIT kinase domain suggested a special mechanism underlying the capability of flumatinib to overcome the drug-resistance conferred by activation loop mutations.

Molecular modeling of its docking within the hormone-binding domain of the receptor was subsequently undertaken.

Molecular modeling of these alkaloids docked to a homology model of Pgp was employed to optimize ligand protein interactions and design analogues with increased affinity to Pgp.

QSAR models generated in the current work suggested the role of charge transfer interactions in the ligand receptor interaction verified using the molecular modeling of the receptor and docking two antagonists to the binding site.

Molecular modeling of trypsin OGp analogue complexes: All described molecular docking studies were performed by using the flexible docking program Fleksy.

Guided by molecular modeling and docking a series of etoposide analog epipodophyllotoxin N-mustard hybrid compounds wepipodophyllotoxin N-mustardd biologically chybriderized.

The aim of our studies was the synthesis of calcitriol analog, designed on the basis of results of molecular modeling and docking experiments, and characterized by a presence of a long, nitrogen-containing substituent attached to carbon 26, and an exomethylene moiety transferred from C-10 to C-2.

Lastly, molecular modeling and docking of a candidate cytochrome P450 (CYP397A1V2) revealed the flexibility of the deduced protein to metabolize a broad range of insecticide substrates including DDT, deltamethrin, permethrin, and imidacloprid.

Molecular models of TRP-2 and OPL peptides docked with HLA-A*0201 HLA-A*0201edemonstratedithaton of F for substitutionn 1 (P1) ofiented the peptides Favoring a pi–pi aromatic interaction with W 167 oforLA-A*0201.

Molecular modeling and docking of the active site pocket with selective inhibitors has identified possible receptor ligand interactions that may be responsible for inhibitor specificity.

Molecular modeling and docking of the investigated complexes into hAChE was reported based on Molsoft ICM 3.4-8C prograndand the complexes improved the activity of ligand.