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Theoretical and Computational Chemistry

Working Paper

An Efficient Implementation of the Nwat-MMGBSA Method to Rescore Docking Results in Medium-Throughput Virtual Screenings

Irene Maffucci, Xiao Hu, Valentina Fumagalli, Alessandro Contini

Version 1 posted 11 September 2017

1,456

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Biological and Medicinal Chemistry

Working Paper

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

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Biological and Medicinal Chemistry

Working Paper

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

581

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Theoretical and Computational Chemistry

Working Paper

Comparison of Ligand Affinity Ranking Using AutoDock-GPU and MM-GBSA Scores in the D3R Grand Challenge 4

Léa El Khoury, Diogo Santos-Martins, Sukanya Sasmal, Jérome Eberhardt, Giulia Bianco, Francesca Alessandra Ambrosio, Leonardo Solis-Vasquez, Andreas Koch, Stefano Forli, David Mobley

Version 1 posted 24 June 2019

1,493

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Theoretical and Computational Chemistry

Working Paper

D3R Grand Challenge 4: Ligand Similarity and MM-GBSA-Based Pose Prediction and Affinity Ranking for BACE-1 Inhibitors

Sukanya Sasmal, Léa El Khoury, David Mobley

Version 2 posted 18 September 2019

727

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Biological and Medicinal Chemistry

Working Paper

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

472

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Theoretical and Computational Chemistry

Working Paper

Wild Type and Omicron SARS-CoV-2 Spike Receptor Binding Domains Bind Similarly to the Human ACE2 Receptor: An MM-GBSA Study

Camryn Carter, Justin Airas, Carol A. Parish

Version 1 posted 07 January 2022

747

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1

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Theoretical and Computational Chemistry

Working Paper

Endless Data for Drug Discovery Pipeline Validation for Free – Computational Chemistry’s Gift

Stefan Ivanov

Version 2 posted 28 October 2024

138

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8 results in mm-gbsa in Keywords: mm-gbsa

An Efficient Implementation of the Nwat-MMGBSA Method to Rescore Docking Results in Medium-Throughput Virtual Screenings

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

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

Comparison of Ligand Affinity Ranking Using AutoDock-GPU and MM-GBSA Scores in the D3R Grand Challenge 4

D3R Grand Challenge 4: Ligand Similarity and MM-GBSA-Based Pose Prediction and Affinity Ranking for BACE-1 Inhibitors

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

Wild Type and Omicron SARS-CoV-2 Spike Receptor Binding Domains Bind Similarly to the Human ACE2 Receptor: An MM-GBSA Study

Endless Data for Drug Discovery Pipeline Validation for Free – Computational Chemistry’s Gift

8 results in Keywords: mm-gbsa