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Biological and Medicinal Chemistry

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Theoretical and Computational Chemistry

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Margarita Stampelou

3 results in Authors: Margarita Stampelou

Biological and Medicinal Chemistry

Insights to the Binding of a Selective Adenosine A3 Receptor Antagonist using Molecular Dynamics Simulations, Binding Free Energy Calculations and Mutagenesis

Panagiotis Lagarias, Kerry Barkan, Eva Tzortzini, Eleni Vrontaki, Margarita Stampelou, Graham Ladds, Antonios Kolocouris

Version 1 posted 05 August 2019

588

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Biological and Medicinal Chemistry

Novel Pyrazolo[3,4-c]pyridine Antagonists with Nanomolar affinity for A1 / A3 Adenosine Receptors: Binding Kinetics and Exploration of their Binding Profile Using Mutagenesis Experiments, MD simulations and TI/MD calculations

Margarita Stampelou, Anna Suchankova, Efpraxia Tzortzini, Lakshiv Dhingra, Kerry Barkan, Nikolaos Lougiakis, Panagiotis Marakos, Nikole Pouli, Graham Ladds, Antonios Kolocouris

Version 4 posted 24 November 2021

478

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Theoretical and Computational Chemistry

A Computational Workflow for Refining AF2 Models in Drug Design Using Kinetic and Thermodynamic Binding Calculations: A Case Study for the Unresolved Inactive human Adenosine A3 Receptor

Antonios Kolocouris, Margarita Stampelou, Graham Ladds

Version 1 posted 20 December 2023

249

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