نتایج جستجو برای: ligand protein interactions

تعداد نتایج: 1611076  

UV-visible and Fluorescence spectroscopic methods were employed to study the interaction of human serum albumin (HSA) with Valacyclovir Hydrochloride. Additionally, molecular dynamics and molecular docking simulations were used to visualize and specify the binding site of Valacyclovir Hydrochloride. The Stern-Volmer and van't Hoff equations along with spectroscopic observations, were used to de...

Journal: :International Journal of Quantum Chemistry 2022

We have demonstrated a prototypical hybrid classical and quantum computational workflow for the quantification of protein–ligand interactions. The combines density matrix embedding theory (DMET) procedure with variational eigensolver (VQE) approach finding molecular electronic ground states. A series ? -secretase (BACE1) inhibitors is rank-ordered using binding energy differences calculated on ...

Journal: :The Journal of Physical Chemistry Letters 2015

Journal: :Acta Crystallographica Section A Foundations of Crystallography 2004

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