Author

M. E. Wall

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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Biophysics· 3 Biochemistry· 2

Signature Assays, Organisms & Methods

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Research Focus:protein folding & dynamics· 5 Assay:structural biology· 3 Approach:experimental assay· 2 Assay:protein structure· 2 Approach:statistical model· 2 Research Focus:drug response / drug discovery· 1 Approach:mechanistic / dynamical model· 1 Organism:mouse· 1

Frequent Co-Authors

D. C. Wych· 3 shared M. A. Wilson· 3 shared M. Dasgupta· 3 shared A. E. Cohen· 2 shared A. M. Wolff· 2 shared A. S. Brewster· 2 shared D. B. Berkowitz· 2 shared D. L. Mobley· 2 shared

Activity by Year

2019-2023 · peak 2/yr

Co-Author Collaboration Network

10 top collaborators · 38 mutual co-author links

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3 shared papersBiophysics

D. C. Wych

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Author profile →

5 papers

Recent·Most cited

Changes in an Enzyme Ensemble During Catalysis Observed by High Resolution XFEL Crystallography

N. Smith, M. Dasgupta, D. C. Wych, C. Dolamore, R. G. Sierra, S. Lisova, D. Marchany-Rivera, A. E. Cohen, S. Boutet, M. S. Hunter, C. Kupitz, F. Poitevin, F. R. Moss, A. S. Brewster, N. K. Sauter, , M. A. Wilson

The paper uses XFEL crystallography to observe conformational changes in an enzyme during catalysis, revealing ionization-linked dynamics that control catalytic activity.

bioRxiv · Aug 15, 2023Biochemistry

Molecular-Dynamics Simulation Methods for Macromolecular Crystallography

D. C. Wych, P. C. Aoto, L. Vu, A. M. Wolff, D. L. Mobley, J. S. Fraser, S. S. Taylor, M. E. Wall

The paper applies molecular-dynamics simulations to macromolecular crystallography to refine protein structures and improve interpretation of electron density.

bioRxiv · Apr 4, 2022Biophysics

Enhancing Sampling of Water Rehydration on Ligand Binding: A Comparison of Techniques

Y. Ge, D. C. Wych, M. L. Samways, M. E. Wall, J. W. Essex, D. L. Mobley

The paper compares MD simulation techniques for rehydrating buried water sites in protein-ligand binding, finding that grand outperforms BLUES and normal MD, but water sampling remains challenging.

bioRxiv · Jun 14, 2021Biophysics

Reproducibility of protein X-ray diffuse scattering and potential utility for modeling atomic displacement parameters

Z. Su, M. Dasgupta, F. Poitevin, I. I. Mathews, H. van den Bedem, M. E. Wall, C. H. Yoon, M. A. Wilson

bioRxiv · Jan 24, 2021Biophysics

Mix-and-inject XFEL crystallography reveals gated conformational dynamics during enzyme catalysis

M. DasGupta, D. Budday, S. H. P. de Oliveira, P. Madzelan, D. Marchany-Rivera, J. Seravalli, B. Hayes, R. G. Sierra, S. Boutet, M. Hunter, R. Alonso-Mori, A. Batyuk, J. Wierman, A. Lyubimov, A. S. Brewster, , M. A. Wilson

This study uses mix-and-inject XFEL crystallography to observe conformational changes in isocyanide hydratase during catalysis, showing how cysteine modification affects enzyme dynamics and function.

Proceedings of the National Academy of Sciences · Dec 4, 2019Peer-reviewedBiochemistry