E
Emilia P. Barros
Researcher at University of California, San Diego
Publications - 21
Citations - 1146
Emilia P. Barros is an academic researcher from University of California, San Diego. The author has contributed to research in topics: Computer science & Chemistry. The author has an hindex of 8, co-authored 13 publications receiving 525 citations.
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Journal ArticleDOI
Beyond Shielding: The Roles of Glycans in the SARS-CoV-2 Spike Protein
Lorenzo Casalino,Zied Gaieb,Jory A. Goldsmith,Christy K. Hjorth,Abigail C. Dommer,Aoife M. Harbison,Carl A Fogarty,Emilia P. Barros,Bryn C. Taylor,Jason S. McLellan,Elisa Fadda,Rommie E. Amaro +11 more
TL;DR: An essential structural role of N-glycans at sites N165 and N234 in modulating the conformational dynamics of the spike’s receptor binding domain (RBD) is revealed, which reduces binding to ACE2 as a result of the RBD conformational shift toward the “down” state.
Posted ContentDOI
Shielding and Beyond: The Roles of Glycans in SARS-CoV-2 Spike Protein
Lorenzo Casalino,Zied Gaieb,Abigail C. Dommer,Aoife M. Harbison,Carl A Fogarty,Emilia P. Barros,Bryn C. Taylor,Elisa Fadda,Rommie E. Amaro +8 more
TL;DR: This work presents hitherto unseen functional and structural insights into the SARS-CoV-2 S protein and its glycan coat, providing a strategy to control the conformational plasticity of the RBD that could be harnessed for vaccine development.
Journal ArticleDOI
The Flexibility of ACE2 in the Context of SARS-CoV-2 Infection.
Emilia P. Barros,Lorenzo Casalino,Zied Gaieb,Abigail C. Dommer,Yuzhang Wang,Lucy Fallon,Lauren Raguette,Kellon A.A. Belfon,Carlos Simmerling,Rommie E. Amaro +9 more
TL;DR: Further structural and functional insights are presented into the role of ACE2 in viral infection that can potentially be exploited for the rational design of effective SARS-CoV-2 therapeutics.
Journal ArticleDOI
AI-driven multiscale simulations illuminate mechanisms of SARS-CoV-2 spike dynamics
Lorenzo Casalino,Abigail C. Dommer,Zied Gaieb,Emilia P. Barros,Terra Sztain,Surl-Hee Ahn,Anda Trifan,Anda Trifan,Alexander Brace,Anthony T. Bogetti,Austin Clyde,Austin Clyde,Heng Ma,Hyungro Lee,Matteo Turilli,Syma Khalid,Lillian T. Chong,Carlos Simmerling,David J. Hardy,Julio D.C. Maia,James C. Phillips,Thorsten Kurth,Abraham C. Stern,Lei Huang,John McCalpin,Mahidhar Tatineni,Tom Gibbs,John E. Stone,Shantenu Jha,Shantenu Jha,Arvind Ramanathan,Rommie E. Amaro +31 more
TL;DR: In this article, a generalizable AI-driven workflow that leverages heterogeneous HPC resources was developed to explore the time-dependent dynamics of molecular systems. But their work focused on the SARS-CoV-2 spike protein, the main viral infection machinery.
Posted ContentDOI
AI-Driven Multiscale Simulations Illuminate Mechanisms of SARS-CoV-2 Spike Dynamics
Lorenzo Casalino,Abigail C. Dommer,Zied Gaieb,Emilia P. Barros,Terra Sztain,Surl-Hee Ahn,Anda Trifan,Anda Trifan,Alexander Brace,Anthony T. Bogetti,Heng Ma,Hyungro Lee,Matteo Turilli,Syma Khalid,Lillian T. Chong,Carlos Simmerling,David J. Hardy,Julio D.C. Maia,James C. Phillips,Thorsten Kurth,Abraham C. Stern,Lei Huang,John McCalpin,Mahidhar Tatineni,Tom Gibbs,John E. Stone,Shantenu Jha,Arvind Ramanathan,Rommie E. Amaro +28 more
TL;DR: A generalizable AI-driven workflow is developed that leverages heterogeneous HPC resources to explore the time-dependent dynamics of molecular systems and demonstrates how AI can accelerate conformational sampling across different systems and pave the way for the future application of such methods to additional studies in SARS-CoV-2 and other molecular systems.