Author

F. Duarte

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· 2

Signature Assays, Organisms & Methods

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Research Focus:protein folding & dynamics· 2 Assay:structural biology· 2 Approach:biophysical modeling· 1 Approach:deep learning· 1 Research Focus:drug response / drug discovery· 1 Approach:statistical model· 1 Organism:virus· 1

Frequent Co-Authors

A. J. Mulholland· 2 shared A. S. F. Oliveira· 2 shared C. J. Schofield· 2 shared H. T. H. Chan· 2 shared

Activity by Year

2022-2023 · peak 1/yr

Co-Author Collaboration Network

4 top collaborators · 6 mutual co-author links

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2 shared papersBiochemistry

A. J. Mulholland

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2 papers

Recent·Most cited

Substrate recognition and selectivity in SARS-CoV-2 main protease: Unveiling the role of subsite interactions through dynamical nonequilibrium molecular dynamics simulations

H. T. H. Chan, A. S. F. Oliveira, A. J. Mulholland, C. J. Schofield, F. Duarte

This study uses dynamical nonequilibrium molecular dynamics simulations to investigate how SARS-CoV-2 main protease dynamically recognizes and responds to substrate binding, revealing key conformational changes and substrate selectivity mechanisms.

bioRxiv · Dec 1, 2023 · PreprintBiochemistry

Dynamical nonequilibrium molecular dynamics simulations identify allosteric sites and positions associated with drug resistance in the SARS-CoV-2 main protease

H. T. H. Chan, A. S. F. Oliveira, C. J. Schofield, A. J. Mulholland, F. Duarte

The paper uses D-NEMD simulations to identify allosteric sites and resistance-associated networks in SARS-CoV-2 Mpro.

bioRxiv · Dec 10, 2022Biochemistry