Author
Listed by name: these papers carry no ORCID for this author, so different people with the same name may be mixed together.
12 papers
Recent·Most cited
X. Nuqui, L. Casalino, L. Zhou, M. Shehata, A. Wang, A. L. Tse, A. Ojha, F. L. Kearns, M. A. Rosenfeld, E. H. Miller, C. M. Acreman, S.-H. Ahn, K. Chandran, J. S. McLellan, R. E. Amaro
This study designs stabilized SARS-CoV-2 S2 immunogens using simulation-driven approaches, showing improved stability and immunogenicity.
bioRxiv · Oct 24, 2023Biophysics
L. Casalino, C. Seitz, J. Lederhofer, Y. Tsybovsky, I. A. Wilson, M. Kanekiyo, R. E. Amaro
This study uses mesoscale simulations to analyze the dynamics of influenza glycoproteins, revealing new antigenic states and a vulnerability site in neuraminidase.
bioRxiv · Aug 2, 2022Biophysics
C.-k. Oh, T. Nakamura, N. Beutler, X. Zhang, J. Pina-Crespo, M. Talantova, S. Ghatak, D. Trudler, L. N. Carnevale, S. R. McKercher, M. A. Bakowski, J. K. Diedrich, A. J. Roberts, A. K. Woods, V. Chi, , S. A. Lipton
This paper develops aminoadamantane nitrate compounds that inhibit SARS-CoV-2 infection by S-nitrosylating ACE2 and blocking viral entry, showing efficacy in vitro and in a Syrian hamster model.
bioRxiv · Apr 5, 2022Microbiology
A. Dommer, L. Casalino, F. Kearns, M. Rosenfeld, N. Wauer, S.-H. Ahn, J. Russo, S. Oliveira, C. Morris, A. Bogetti, A. Trifan, A. Brace, T. Sztain, A. Clyde, H. Ma, , Muholland
This paper uses AI-enabled multiscale computational microscopy to study SARS-CoV-2 Delta variant in respiratory aerosols, revealing atomic-level insights into airborne transmission.
bioRxiv · Nov 12, 2021Biophysics
T. E. Sztain, S.-H. Ahn, A. T. Bogetti, L. Casalino, J. A. Goldsmith, E. Seitz, R. S. McCool, F. L. Kearns, F. Acosta-Reyes, S. Maji, G. Mashayekhi, J. A. McCammon, A. Ourmazd, J. Frank, J. S. McLellan, , R. E. Amaro
This study identifies a glycan gate and key residues that facilitate SARS-CoV-2 spike protein RBD opening through simulations and experimental validation.
bioRxiv · Feb 15, 2021Biophysics
E. Andreano, G. Piccini, D. Licastro, L. Casalino, N. V. Johnson, I. Paciello, S. Dal Monego, E. Pantano, N. Manganaro, A. Manenti, R. Manna, E. Casa, I. Hyseni, L. Benincasa, E. Montomoli, , R. Rappuoli
This study shows that three mutations in SARS-CoV-2 allowed it to escape neutralization by a highly neutralizing convalescent plasma.
bioRxiv · Dec 28, 2020Immunology
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
C. Seitz, L. Casalino, R. Konecny, G. Huber, R. E. Amaro, J. A. McCammon
This study uses multiscale simulations to show glycans reduce drug binding to influenza neuraminidase by sterically blocking the primary binding site.
bioRxiv · Aug 12, 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