Author

W. F. DeGrado

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· 4 Biochemistry· 1 Bioengineering· 1 Microbiology· 1 Pathology· 1

Signature Assays, Organisms & Methods

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Approach:experimental assay· 5 Organism:human· 5 Approach:deep learning· 3 Research Focus:drug response / drug discovery· 3 Assay:proteomics· 3 Approach:statistical model· 3 Research Focus:host-pathogen & immune response· 2 Research Focus:protein folding & dynamics· 2

Frequent Co-Authors

G. A. Voth· 2 shared H. Jo· 2 shared L. C. Watkins· 2 shared A. C. Robinson· 1 shared A. Edwards· 1 shared A. Ibrahim· 1 shared A. M. Maxwell· 1 shared A. M. Natale· 1 shared

Activity by Year

2020-2023 · peak 3/yr

Co-Author Collaboration Network

10 top collaborators · 6 mutual co-author links

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2 shared papersBiophysics

G. A. Voth

Mutual co-authors in cluster

Author profile →

8 papers

Recent·Most cited

Docking for molecules that bind in a symmetric stack with SymDOCK

M. S. Smith, I. S. Knight, R. C. Kormos, J. G. Pepe, P. Kunach, M. I. Diamond, S. H. Shahmoradian, J. I. Irwin, W. F. DeGrado, B. K. Shoichet

SymDOCK is a docking method that exploits symmetry in amyloid fibrils to predict ligand stacking, successfully reproducing known structures and predicting a new one before its determination.

bioRxiv · Oct 27, 2023Biophysics

Designed Transmembrane Proteins Inhibit the Erythropoietin Receptor in a Custom Binding Topology

M. Mravic, L. He, H. Kratochvil, H. Hu, S. E. Nick, W. Bai, A. Edwards, H. Jo, Y. Wu, D. DiMaio, W. F. DeGrado

The paper designs transmembrane proteins that inhibit the erythropoietin receptor by competing with homodimerization in a custom binding topology.

bioRxiv · Feb 13, 2023 · PreprintBioengineering

Stacked binding of a small molecule PET tracer to Alzheimer's tau paired helical filaments

G. E. Merz, M. J. Chalkley, S. K. Tan, E. Tse, J. Lee, S. B. Prusiner, N. A. Paras, W. F. DeGrado, D. R. Southworth

The paper determines the cryo-EM structure of GTP-1 bound to Alzheimer's tau filaments, revealing a stacked binding arrangement and favorable pi-pi interactions.

bioRxiv · Sep 30, 2022 · PreprintBiophysics

A host defense peptide mimetic, brilacidin, potentiates caspofungin antifungal activity against human pathogenic fungi

T. F. dos Reis, P. A. de Castro, R. Bastos, C. F. Pinzan, P. F. Souza, S. Ackloo, M. A. Hossain, D. Drewry, S. Alkhazraji, A. Ibrahim, H. Jo, W. F. deGrado, G. Goldman

This study identifies brilacidin as a compound that enhances the antifungal activity of caspofungin against multiple human pathogenic fungi, including overcoming resistance mechanisms.

bioRxiv · Sep 28, 2022 · PreprintMicrobiology

Multiscale Simulation of an Influenza A M2 Channel Mutant Reveals Key Features of Its Markedly Different Proton Transport Behavior

L. C. Watkins, W. F. DeGrado, G. A. Voth

This study uses multiscale simulations to analyze how the D44N mutation in the influenza A M2 channel alters proton transport behavior compared to the wild-type.

bioRxiv · Sep 7, 2021Biophysics

Allosteric mechanism of signal transduction in the two-component system histidine kinase PhoQ

B. Mensa, N. F. Polizzi, K. S. Molnar, A. M. Natale, T. Lemmin, W. F. DeGrado

The paper investigates how Mg2+ binding to the sensor domain of PhoQ modulates its kinase activity through allosteric communication between domains.

bioRxiv · Sep 3, 2021Biochemistry

Emergence of distinct and heterogeneous strains of amyloid beta as Alzheimer s disease progresses in Down syndrome

A. M. Maxwell, P. Yuan, B. M. Rivera, W. Schaaf, M. Mladinov, V. P. Prasher, A. C. Robinson, W. F. DeGrado, C. Condello

This study identifies distinct and heterogeneous amyloid beta strains in Down syndrome patients with advanced Alzheimer's disease, suggesting unique pathogenic mechanisms compared to sporadic Alzheimer's.

bioRxiv · Jul 30, 2021Pathology

Influenza A M2 Inhibitor Binding Understood through Mechanisms of Excess Proton Stabilization and Channel Dynamics

L. C. Watkins, W. F. DeGrado, G. A. Voth

This paper investigates how influenza A M2 inhibitors bind by analyzing proton stabilization and channel dynamics using MS-RMD simulations.

bioRxiv · Jun 19, 2020Biophysics