Browsing Fakülteler by Subject "Molecular dynamics"
Now showing items 1-3 of 3
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Assessing protein-ligand binding modes with computational tools: the case of PDE4B
(Springer, 2017)In a first step in the discovery of novel potent inhibitor structures for the PDE4B family with limited side effects we present a protocol to rank newly designed molecules through the estimation of their IC values. Our ... -
Blind Dockings of Benzothiazoles to Multiple Receptor Conformations of Triosephosphate Isomerase from Trypanosoma cruzi and Human
(Wiley-VCH Verlag GmbH, 2011)We aim to uncover the binding modes of benzothiazoles which have been reported as specific inhibitors of triosephosphate isomerase from the parasite Trypanosoma cruzi (TcTIM) by performing blind dockings on both TcTIM and ... -
Exploring distinct binding site regions of beta(2)-adrenergic receptor via coarse-grained molecular dynamics simulations
(Scientific Technical Research Council Turkey-Tubitak, 2013)beta(2)-Adrenergic receptor (beta(2)AR) is a G protein-coupled receptor that is highly flexible and able to recognize a wide range of ligands through its conformational variations. Active and inactive conformations revealed ...