Author

M. F. D. Hurley

Listed by name: these papers carry no ORCID for this author, so different people with the same name may be mixed together.

Biology Disciplines

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Biochemistry· 1 Biophysics· 1

Signature Assays, Organisms & Methods

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Approach:deep learning· 2 Research Focus:drug response / drug discovery· 2 Organism:virus· 2 Research Focus:host-pathogen & immune response· 1 Assay:proteomics· 1 Approach:simulation· 1 Approach:statistical model· 1 Assay:structural biology· 1

Frequent Co-Authors

S. Singh· 2 shared V. A. Voelz· 2 shared A. Aspuru-Guzik· 1 shared A. Kundaje· 1 shared A. M. Harbison· 1 shared A. Meller· 1 shared A. Nigam· 1 shared C. A. Fogarty· 1 shared

Activity by Year

2020-2023 · peak 1/yr

Co-Author Collaboration Network

10 top collaborators · 29 mutual co-author links

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2 shared papersBiochemistry

S. Singh

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Author profile →

2 papers

Recent·Most cited

Drug Discovery in Low Data Regimes: Leveraging a Computational Pipeline for the Discovery of Novel SARS-CoV-2 Nsp14-MTase Inhibitors

A. Nigam, M. F. D. Hurley, F. Li, E. Konkolova, M. Klima, J. Trylcova, R. Pollice, S. S. Cınaroglu, R. Levin-Konigsberg, J. Handjaya, M. Schapira, I. Chau, S. Perveen, H.-L. Ng, H. U. Kaniskan, , A. Aspuru-Guzik

This paper introduces a computational pipeline for identifying SARS-CoV-2 nsp14 inhibitors using virtual screening, identifying seven candidates including NSC620333 and SS148, with experimental validation of binding affinity and structural insights.

bioRxiv · Oct 3, 2023 · PreprintBiochemistry

SARS-CoV-2 Simulations Go Exascale to Capture Spike Opening and Reveal Cryptic Pockets Across the Proteome

M. I. Zimmerman, J. R. Porter, M. D. Ward, S. Singh, N. Vithani, A. Meller, U. L. Mallimadugula, C. E. Kuhn, J. H. Borowsky, R. P. Wiewiora, M. F. D. Hurley, A. M. Harbison, C. A. Fogarty, J. E. Coffland, E. Fadda, , G. R. Bowman

The paper uses exascale simulations to study SARS-CoV-2 protein dynamics, revealing cryptic epitopes and conformational changes that inform antiviral target design.

bioRxiv · Jun 27, 2020 · PreprintBiophysics