Search Results - "Raguette, Lauren"

ff19SB: Amino-Acid-Specific Protein Backbone Parameters Trained against Quantum Mechanics Energy Surfaces in Solution by Tian, Chuan, Kasavajhala, Koushik, Belfon, Kellon A. A, Raguette, Lauren, Huang, He, Migues, Angela N, Bickel, John, Wang, Yuzhang, Pincay, Jorge, Wu, Qin, Simmerling, Carlos

“…Molecular dynamics (MD) simulations have become increasingly popular in studying the motions and functions of biomolecules. The accuracy of the simulation,…”
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The flexibility of ACE2 in the context of SARS-CoV-2 infection by Barros, Emilia P., Casalino, Lorenzo, Gaieb, Zied, Dommer, Abigail C., Wang, Yuzhang, Fallon, Lucy, Raguette, Lauren, Belfon, Kellon, Simmerling, Carlos, Amaro, Rommie E.

“…The coronavirus disease 2019 (COVID-19) pandemic has swept over the world in the past months, causing significant loss of life and consequences to human…”
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Adjusting the Energy Profile for CH–O Interactions Leads to Improved Stability of RNA Stem-Loop Structures in MD Simulations by Raguette, Lauren E., Gunasekera, Sarah S., Diaz Ventura, Rebeca I., Aminov, Ethan, Linzer, Jason T., Parwana, Diksha, Wu, Qin, Simmerling, Carlos, Nagan, Maria C.

“…The role of ribonucleic acid (RNA) in biology continues to grow, but insight into important aspects of RNA behavior is lacking, such as dynamic structural…”
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phosaa14SB and phosaa19SB: Updated Amber Force Field Parameters for Phosphorylated Amino Acids by Raguette, Lauren E, Cuomo, Abbigayle E, Belfon, Kellon A A, Tian, Chuan, Hazoglou, Victoria, Witek, Gabriela, Telehany, Stephen M, Wu, Qin, Simmerling, Carlos

“…Phosphorylated amino acids are involved in many cell regulatory networks; proteins containing these post-translational modifications are widely studied both…”
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Ion Solvation and Dynamics at Solid Electrolyte Interphases: A Long Way from Bulk? by Raguette, Lauren, Jorn, Ryan

“…Rechargeable lithium-ion battery technology has revolutionized energy storage for small electronic devices. However, a deeper understanding is required of the…”
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Investigating the Mechanism of Lithium Transport at Solid Electrolyte Interphases by Jorn, Ryan, Raguette, Lauren, Peart, Shaniya

“…Reactions between carbonate electrolytes and graphite electrodes in lithium-ion storage devices produce a surface film of byproducts known as the solid…”
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Free Energy Landscapes from SARS-CoV‑2 Spike Glycoprotein Simulations Suggest that RBD Opening Can Be Modulated via Interactions in an Allosteric Pocket by Fallon, Lucy, Belfon, Kellon A. A, Raguette, Lauren, Wang, Yuzhang, Stepanenko, Darya, Cuomo, Abbigayle, Guerra, Jose, Budhan, Stephanie, Varghese, Sarah, Corbo, Christopher P, Rizzo, Robert C, Simmerling, Carlos

“…The SARS-CoV-2 coronavirus is an enveloped, positive-sense single-stranded RNA virus that is responsible for the COVID-19 pandemic. The spike is a class I…”
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ff19SB: Amino-acid specific protein backbone parameters trained against quantum mechanics energy surfaces in solution by Tian, Chuan, Kasavajhala, Koushik, Belfon, Kellon A. A., Raguette, Lauren, Huang, He, Migues, Angela N., Bickel, John, Wang, Yuzhang, Pincay, Jorge, Wu, Qin, Simmerling, Carlos

“…Molecular dynamics (MD) simulations have become increasingly popular in studying the motions and functions of biomolecules. The accuracy of the simulation,…”
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Modeling Solvation Structure and Charge Transfer at the Solid Electrolyte Interphase for Lithium-Ion Batteries by Raguette, Lauren Elizabeth

“…Rechargeable lithium-ion battery technology is providing a revolution in energy storage. However, in order to fully realize this revolution, a better…”
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