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Jerome Eberhardt

5 results in Authors: Jerome Eberhardt

Theoretical and Computational Chemistry

AutoDock Vina 1.2.0: New Docking Methods, Expanded Force Field, and Python Bindings

Jerome Eberhardt, Diogo Santos-Martins, Andreas Tillack, Stefano Forli

Version 1 posted 14 June 2021

9,109

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5

Citations

Theoretical and Computational Chemistry

Combining Bayesian optimization with sequence- or structure-based strategies for optimization of protein-peptide binding

Jérôme Eberhardt, Aidan Lees, Markus Lill, Torsten Schwede

Version 2 posted 17 April 2024

555

Downloads

Theoretical and Computational Chemistry

WaterKit: thermodynamic profiling of protein hydration sites

Jerome Eberhardt, Stefano Forli

Version 1 posted 01 November 2022

662

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Theoretical and Computational Chemistry

CosolvKit: a versatile tool for cosolvent MD preparation and analysis

Niccolo Bruciaferri, Jerome Eberhardt, Manuel A. Llanos, Johannes R. Loeffler, Matthew Holcomb, Monica L. Fernandez-Quintero, Diogo Santos-Martins, Andrew B. Ward, Stefano Forli

Version 1 posted 06 May 2024

394

Downloads

Theoretical and Computational Chemistry

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

1,500

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