Publications by authors named "Sukrit Singh"

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Trastuzumab Deruxtecan (T-DXd) Resistance via Loss of HER2 Expression and Binding.
Wanyi Chen, Avantika Gupta, Nicholas Mai, Sharanya Nag, Joshua S Lau, Sukrit Singh

Cancer Discov· November 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, Sukrit Singh

bioRxiv· September 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

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

bioRxiv· March 2025

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Stabilization of interdomain closure by a G protein inhibitor.
Tyson D Todd, Neha Vithani, Sukrit Singh, Gregory R Bowman, Kendall J Blumer

Proc Natl Acad Sci U S A· September 2024

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Lessons learned during the journey of data: from experiment to model for predicting kinase affinity, selectivity, polypharmacology, and resistance.
Raquel López-Ríos de Castro, Jaime Rodríguez-Guerra, David Schaller, Talia B Kimber, Corey Taylor, Sukrit Singh

bioRxiv· September 2024

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G Protein Activation Occurs via a Largely Universal Mechanism.
Neha Vithani, Tyson D Todd, Sukrit Singh, Tony Trent, Kendall J Blumer

J Phys Chem B· April 2024

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Drug Discovery in Low Data Regimes: Leveraging a Computational Pipeline for the Discovery of Novel SARS-CoV-2 Nsp14-MTase Inhibitors.
AkshatKumar Nigam, Matthew F D Hurley, Fengling Li, Eva Konkoľová, Martin Klíma, Sukrit Singh

bioRxiv· January 2024

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OpenMM 8: Molecular Dynamics Simulation with Machine Learning Potentials.
Peter Eastman, Raimondas Galvelis, Raúl P Peláez, Charlles R A Abreu, Stephen E Farr, Sukrit Singh

J Phys Chem B· January 2024

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Correction to Identifying and Overcoming the Sampling Challenges in Relative Binding Free Energy Calculations of a Model Protein:Protein Complex.
Ivy Zhang, Dominic A Rufa, Iván Pulido, Michael M Henry, Laura E Rosen, Sukrit Singh

J Chem Theory Comput· January 2024

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Death by a thousand cuts through kinase inhibitor combinations that maximize selectivity and enable rational multitargeting.
Ian R Outhwaite, Sukrit Singh, Benedict-Tilman Berger, Stefan Knapp, John D Chodera

Elife· December 2023

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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, Kumar Singh Saikatendu, Sukrit Singh

Science· November 2023

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OpenMM 8: Molecular Dynamics Simulation with Machine Learning Potentials.
Peter Eastman, Raimondas Galvelis, Raúl P Peláez, Charlles R A Abreu, Stephen E Farr, Sukrit Singh

ArXiv· November 2023

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Identifying and Overcoming the Sampling Challenges in Relative Binding Free Energy Calculations of a Model Protein:Protein Complex.
Ivy Zhang, Dominic A Rufa, Iván Pulido, Michael M Henry, Laura E Rosen, Sukrit Singh

J Chem Theory Comput· August 2023

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Identifying and overcoming the sampling challenges in relative binding free energy calculations of a model protein:protein complex.
Ivy Zhang, Dominic A Rufa, Iván Pulido, Michael M Henry, Laura E Rosen, Sukrit Singh

bioRxiv· June 2023

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MEN1 mutations mediate clinical resistance to menin inhibition.
Florian Perner, Eytan M Stein, Daniela V Wenge, Sukrit Singh, Jeonghyeon Kim

Nature· March 2023

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Death by a Thousand Cuts â€" Combining Kinase Inhibitors for Selective Target Inhibition and Rational Polypharmacology.
Ian R Outhwaite, Sukrit Singh, Benedict-Tilman Berger, Stefan Knapp, John D Chodera

bioRxiv· January 2023

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A cryptic pocket in Ebola VP35 allosterically controls RNA binding.
Matthew A Cruz, Thomas E Frederick, Upasana L Mallimadugula, Sukrit Singh, Neha Vithani, Gaya K Amarasinghe

Nat Commun· April 2022

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Opening of a cryptic pocket in β-lactamase increases penicillinase activity.
Catherine R Knoverek, Upasana L Mallimadugula, Sukrit Singh, Enrico Rennella, Thomas E Frederick

Proc Natl Acad Sci U S A· November 2021

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SARS-CoV-2 Nsp16 activation mechanism and a cryptic pocket with pan-coronavirus antiviral potential.
Neha Vithani, Michael D Ward, Maxwell I Zimmerman, Borna Novak, Jonathan H Borowsky, Sukrit Singh

Biophys J· July 2021

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SARS-CoV-2 simulations go exascale to predict dramatic spike opening and cryptic pockets across the proteome.
Maxwell I Zimmerman, Justin R Porter, Michael D Ward, Sukrit Singh, Neha Vithani

Nat Chem· July 2021

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The SARS-CoV-2 nucleocapsid protein is dynamic, disordered, and phase separates with RNA.
Jasmine Cubuk, Jhullian J Alston, J Jeremías Incicco, Sukrit Singh, Melissa D Stuchell-Brereton

Nat Commun· March 2021

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The SARS-CoV-2 nucleocapsid protein is dynamic, disordered, and phase separates with RNA.
Jasmine Cubuk, Jhullian J Alston, J Jeremías Incicco, Sukrit Singh, Melissa D Stuchell-Brereton

bioRxiv· December 2020

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SARS-CoV-2 Nsp16 activation mechanism and a cryptic pocket with pan-coronavirus antiviral potential.
Neha Vithani, Michael D Ward, Maxwell I Zimmerman, Borna Novak, Jonathan H Borowsky, Sukrit Singh

bioRxiv· December 2020

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SARS-CoV-2 Simulations Go Exascale to Capture Spike Opening and Reveal Cryptic Pockets Across the Proteome.
Maxwell I Zimmerman, Justin R Porter, Michael D Ward, Sukrit Singh, Neha Vithani

bioRxiv· October 2020

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