Publications by authors named "Jenke Scheen"

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Combined crystallographic fragment screening and deep mutational scanning enable discovery of Zika virus NS2B-NS3 protease inhibitors.
Xiaomin Ni, R Blake Richardson, Andre Schutzer Godoy, Matteo P Ferla, Caroline Kikawa, Jenke Scheen

Nat Commun· October 2025

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High-throughput crystallographic fragment screening of Zika virus NS3 Helicase.
Andre Schutzer Godoy, Charline Giroud, Nathalya C M R Mesquita, Gabriela Dias Noske, Victor Oliveira Gawriljuk, Jenke Scheen

bioRxiv· September 2025

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How many crystal structures do you need to trust your docking results?
Alexander Matthew Payne, Benjamin Kaminow, Hugo MacDermott-Opeskin, Iván Pulido, Jenke Scheen

bioRxiv· September 2025

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A Structure-Based Computational Pipeline for Broad-Spectrum Antiviral Discovery.
Maria A Castellanos, Alexander M Payne, Jenke Scheen, Hugo MacDermott-Opeskin, Iván Pulido

bioRxiv· July 2025

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IMERGE-FEP: Improving Relative Free Energy Calculation Convergence with Chemical Intermediates.
Linde Schoenmaker, Daan A Jiskoot, Jenke Scheen, Evien Cheng, Vytautas Gapsys

J Phys Chem B· March 2025

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Prospective Evaluation of Structure-Based Simulations Reveal Their Ability to Predict the Impact of Kinase Mutations on Inhibitor Binding.
Sukrit Singh, Vytautas Gapsys, Matteo Aldeghi, David Schaller, Aziz M Rangwala, Jenke Scheen

J Phys Chem B· March 2025

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Prospective evaluation of structure-based simulations reveal their ability to predict the impact of kinase mutations on inhibitor binding.
Sukrit Singh, Vytautas Gapsys, Matteo Aldeghi, David Schaller, Aziz M Rangwala, Jenke Scheen

bioRxiv· March 2025

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Crystallographic fragment screening and deep mutational scanning of Zika virus NS2B-NS3 protease enable development of resistance-resilient inhibitors.
Xiaomin Ni, R Blake Richardson, Andre Schutzer Godoy, Matteo P Ferla, Caroline Kikawa, Jenke Scheen

bioRxiv· February 2025

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Crystallographic fragment screening and deep mutational scanning of Zika virus NS2B-NS3 protease enable development of resistance-resilient inhibitors.
Frank von Delft, Xiaomin Ni, R Richardson, Andre Godoy, Matteo Ferla, Jenke Scheen

Res Sq· February 2025

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EspalomaCharge: Machine Learning-Enabled Ultrafast Partial Charge Assignment.
Yuanqing Wang, Iván Pulido, Kenichiro Takaba, Benjamin Kaminow, Jenke Scheen

J Phys Chem A· May 2024

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Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Melissa L Boby, Daren Fearon, Matteo Ferla, Mihajlo Filep, Lizbé Koekemoer, Jenke Scheen

Science· November 2023

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Hybrid Alchemical Free Energy/Machine-Learning Methodology for the Computation of Hydration Free Energies.
Jenke Scheen, Wilson Wu, Antonia S J S Mey, Paolo Tosco, Mark Mackey

J Chem Inf Model· November 2020

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Best Practices for Alchemical Free Energy Calculations [Article v1.0].
Antonia S J S Mey, Bryce K Allen, Hannah E Bruce Macdonald, John D Chodera, David F Hahn, Jenke Scheen

Living J Comput Mol Sci· January 2020

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