Global ETD Search
Search theses and dissertations gathered from participating repositories worldwide. Every result links back to the library that holds it. No account is needed.
Results
Showing 1 to 6 of 6 for “"Ensemble Docking"”.
-
Discovery of Novel Glycogen Synthase Kinase-3beta Inhibitors: Molecular Modeling, Virtual Screening, and Biological Evaluation
… pharmacophore modeling, diversity analysis, and ensemble docking. The sensitivities of different docking protocols to the induced-fit effects at the ATP-competitive binding pocket of GSK-3â have been explored. An enrichment study was employed to verify the robustness of ensemble docking compared …
-
Development of Computational to ols to Target Microrna
… intensive molecular dynamics simulations and RNA ensemble docking studies. In order to better evaluate the binding affinity of miRNA ligands, a new scoring function for molecular docking is devised. RNAs, as negatively charged molecules, tend to be more dependent on electrostatic interaction. To …
-
Targeting Ph Domain Proteins For Cancer Therapy
… structures to identify conserved residues. Also, ensemble docking was performed in order to address the flexibility of the proteins. Through these efforts, we identified two scaffolds as Tiam1 small molecule inhibitors. These inhibitors showed binding affinity to the PH domain using surface …
-
Structure Based Prediction of Drug-Protein Interactions At Allosteric Sites: to wards Direct Inhibition of The Ras Oncogene
… several studies revealed that Ras exists in an ensemble of at least two states when bound to GTP. In the state 1 conformation, Ras is unable to properly bind effectors but holds potential for binding ligands. Conversely, at allosteric sites, state 2 conformations readily bind effectors but not …
-
COMPUTATIONAL ENZYME ENGINEERING: FROM MOLECULAR MODELING TO MACHINE LEARNING
… CYP153A6 was studied using homology modeling, ensemble docking, molecular dynamics simulations, and QM/MM calculations to elucidate substrate recognition and reactivity toward toluene derivatives. The results reveal key determinants of substrate orientation and reactivity, highlighting the …
-
Accelerated simulations and computer-aided drug design of membrane proteins
… computational techniques including molecular docking, homology modeling and free energy calculations for accelerated simulations and computer-aided drug design of different membrane proteins. In Chapters 1 and 2, I focus on applying GaMD and Pep-GaMD to determine the mechanisms of γ-secretase …