Search

Categories

Biological and Medicinal Chemistry

(3)

Theoretical and Computational Chemistry

(1)

Content Types

Working Paper

(4)

Published Date

Over 3 years

(2)

Last 3 years

(2)

Last 12 months

(1)

Keywords

Authors

Graham Ladds

4 results in Authors: Graham Ladds

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

228

Downloads

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

579

Downloads

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

470

Downloads

Biological and Medicinal Chemistry

Structural Characterization of Agonist Binding to A3 Adenosine Receptor through Biomolecular Simulations and Mutagenesis Experiments

Dimitrios Stamatis, Panagiotis Lagarias, Kerry Barkan, Eleni Vrontaki, Graham Ladds, Antonios Kolocouris

Version 1 posted 22 July 2019

642

Downloads