Predicting Collagen Triple Helix Stability through Additive Effects of Terminal Residues and Caps

por Fiala, Tomas, Barros, Emilia P., Heeb, Rahel, Riniker, Sereina, Wennemers, Helma
Publicado 2022

Accounting for Solvation Correlation Effects on the Thermodynamics of Water Networks in Protein Cavities

por Barros, Emilia P., Ries, Benjamin, Champion, Candide, Rieder, Salomé R., Riniker, Sereina
Publicado 2023

Markov state models and NMR uncover an overlooked allosteric loop in p53

por Barros, Emilia P., Demir, Özlem, Soto, Jenaro, Cocco, Melanie J., Amaro, Rommie E.
Publicado 2020

Accelerating Alchemical Free Energy Prediction Using a Multistate Method: Application to Multiple Kinases

por Champion, Candide, Gall, René, Ries, Benjamin, Rieder, Salomé R., Barros, Emilia P., Riniker, Sereina
Publicado 2023

Replica-Exchange Enveloping Distribution Sampling Using Generalized AMBER Force-Field Topologies: Application to Relative Hydration Free-Energy Calculations for Large Sets of Molec...

por Rieder, Salomé R., Ries, Benjamin, Schaller, Kay, Champion, Candide, Barros, Emilia P., Hünenberger, Philippe H., Riniker, Sereina
Publicado 2022

Relative free-energy calculations for scaffold hopping-type transformations with an automated RE-EDS sampling procedure

por Ries, Benjamin, Normak, Karl, Weiß, R. Gregor, Rieder, Salomé, Barros, Emília P., Champion, Candide, König, Gerhard, Riniker, Sereina
Publicado 2022

The flexibility of ACE2 in the context of SARS-CoV-2 infection

por Barros, Emilia P., Casalino, Lorenzo, Gaieb, Zied, Dommer, Abigail C., Wang, Yuzhang, Fallon, Lucy, Raguette, Lauren, Belfon, Kellon, Simmerling, Carlos, Amaro, Rommie E.
Publicado 2021

Beyond Shielding: The Roles of Glycans in SARS-CoV-2 Spike Protein

por Casalino, Lorenzo, Gaieb, Zied, Goldsmith, Jory A., Hjorth, Christy K., Dommer, Abigail C., Harbison, Aoife M., Fogarty, Carl A., Barros, Emilia P., Taylor, Bryn C., McLellan, Jason S., Fadda, Elisa, Amaro, Rommie E.
Publicado 2020

Beyond Shielding: The Roles of Glycans in the SARS-CoV-2 Spike Protein

por Casalino, Lorenzo, Gaieb, Zied, Goldsmith, Jory A., Hjorth, Christy K., Dommer, Abigail C., Harbison, Aoife M., Fogarty, Carl A., Barros, Emilia P., Taylor, Bryn C., McLellan, Jason S., Fadda, Elisa, Amaro, Rommie E.
Publicado 2020

Incorporation of sensing modalities into de novo designed fluorescence-activating proteins

por Klima, Jason C., Doyle, Lindsey A., Lee, Justin Daho, Rappleye, Michael, Gagnon, Lauren A., Lee, Min Yen, Barros, Emilia P., Vorobieva, Anastassia A., Dou, Jiayi, Bremner, Samantha, Quon, Jacob S., Chow, Cameron M., Carter, Lauren, Mack, David L., Amaro, Rommie E., Vaughan, Joshua C., Berndt, Andre, Stoddard, Barry L., Baker, David
Publicado 2021

AI-Driven Multiscale Simulations Illuminate Mechanisms of SARS-CoV-2 Spike Dynamics

por Casalino, Lorenzo, Dommer, Abigail, Gaieb, Zied, Barros, Emilia P., Sztain, Terra, Ahn, Surl-Hee, Trifan, Anda, Brace, Alexander, Bogetti, Anthony, Ma, Heng, Lee, Hyungro, Turilli, Matteo, Khalid, Syma, Chong, Lillian, Simmerling, Carlos, Hardy, David J., Maia, Julio D. C., Phillips, James C., Kurth, Thorsten, Stern, Abraham, Huang, Lei, McCalpin, John, Tatineni, Mahidhar, Gibbs, Tom, Stone, John E., Jha, Shantenu, Ramanathan, Arvind, Amaro, Rommie E.
Publicado 2020

AI-driven multiscale simulations illuminate mechanisms of SARS-CoV-2 spike dynamics

por Casalino, Lorenzo, Dommer, Abigail C, Gaieb, Zied, Barros, Emilia P, Sztain, Terra, Ahn, Surl-Hee, Trifan, Anda, Brace, Alexander, Bogetti, Anthony T, Clyde, Austin, Ma, Heng, Lee, Hyungro, Turilli, Matteo, Khalid, Syma, Chong, Lillian T, Simmerling, Carlos, Hardy, David J, Maia, Julio DC, Phillips, James C, Kurth, Thorsten, Stern, Abraham C, Huang, Lei, McCalpin, John D, Tatineni, Mahidhar, Gibbs, Tom, Stone, John E, Jha, Shantenu, Ramanathan, Arvind, Amaro, Rommie E
Publicado 2021