Author
Listed by name: these papers carry no ORCID for this author, so different people with the same name may be mixed together.
6 papers
Recent·Most cited
M. K. Rathinaswamy, Z. Gaieb, K. D. Fleming, C. Borsari, N. J. Harris, B. J. Moeller, M. P. Wymann, R. E. Amaro, J. E. Burke
This study investigates how mutations in PI3Kγ affect its regulatory dynamics and identifies a strategy for developing selective inhibitors.
bioRxiv · Dec 1, 2020Biochemistry
L. Casalino, A. C. Dommer, Z. Gaieb, E. P. Barros, T. Sztain, S.-H. Ahn, A. Trifan, A. Brace, H. Ma, H. Lee, M. Turilli, A. Bogetti, S. Khalid, L. Chong, C. Simmerling, , R. E. Amaro
This paper develops an AI-driven workflow to simulate SARS-CoV-2 spike protein dynamics, revealing glycan shield structure, spike glycans' role in infectivity, and spike-ACE2 interactions.
bioRxiv · Nov 19, 2020Biophysics
A. Yu, A. J. Pak, P. He, V. Monje-Galvan, L. Casalino, Z. Gaieb, A. C. Dommer, R. E. Amaro, G. A. Voth
This paper develops a multiscale coarse-grained model of the SARS-CoV-2 virion using structural data and all-atom simulations to enable large-scale viral process simulations.
bioRxiv · Oct 2, 2020Biophysics
E. P. Barros, L. Casalino, Z. Gaieb, A. C. Dommer, Y. Wang, L. Fallon, L. Raguette, K. Belfon, C. L. Simmerling, R. E. Amaro
This paper uses molecular dynamics simulations to study ACE2 flexibility in SARS-CoV-2 infection, finding structural dynamics that may aid viral entry and therapeutic design.
bioRxiv · Sep 16, 2020Biophysics
A. S. Oliveira, A. A. Ibarra, I. Bermudez, L. Casalino, Z. Gaieb, D. K. Shoemark, T. Gallagher, R. B. Sessions, R. E. Amaro, A. J. Mulholland
The paper uses molecular simulations to show that the SARS-CoV-2 spike protein's Y674-R685 loop binds to nicotinic acetylcholine receptors, with specific interactions and conformational changes observed across different receptor subtypes.
bioRxiv · Jul 16, 2020Biochemistry
L. Casalino, Z. Gaieb, J. Goldsmith, C. K. Hjorth, A. C. Dommer, A. M. Harbison, C. A. Fogarty, E. P. Barros, B. C. Taylor, J. S. McLellan, E. Fadda, R. E. Amaro
This study reveals the structural role of glycans in modulating SARS-CoV-2 spike protein conformational dynamics and ACE2 binding through molecular simulations and experiments.
bioRxiv · Jun 11, 2020Biophysics