The flexibility of ACE2 in the context of SARS-CoV-2 infection von Barros, Emilia P., Casalino, Lorenzo, Gaieb, Zied, Dommer, Abigail C., Wang, Yuzhang, Fallon, Lucy, Raguette, Lauren, Belfon, Kellon, Simmerling, Carlos, Amaro, Rommie E.

Volltext

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

Volltext

Markov state models and NMR uncover an overlooked allosteric loop in p53 von Barros, Emilia P, Demir, Özlem, Soto, Jenaro, Cocco, Melanie J, Amaro, Rommie E

Volltext

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

Volltext

An integrated view of p53 dynamics, function, and reactivation von Demir, Özlem, Barros, Emilia P, Offutt, Tavina L, Rosenfeld, Mia, Amaro, Rommie E

Volltext

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

Volltext

Relative free-energy calculations for scaffold hopping-type transformations with an automated RE-EDS sampling procedure von Ries, Benjamin, Normak, Karl, Weiß, R. Gregor, Rieder, Salomé, Barros, Emília P., Champion, Candide, König, Gerhard, Riniker, Sereina

Volltext

Replica-Exchange Enveloping Distribution Sampling: Calculation of Relative Free Energies in GROMOS von Rieder, Salomé R, Ries, Benjamin, Champion, Candide, Barros, Emilia P, Hünenberger, Philippe H, Riniker, Sereina

Volltext

Predicting Collagen Triple Helix Stability through Additive Effects of Terminal Residues and Caps von Fiala, Tomas, Barros, Emilia P., Heeb, Rahel, Riniker, Sereina, Wennemers, Helma

Volltext

Frame Shifts Affect the Stability of Collagen Triple Helices von Fiala, Tomas, Barros, Emilia P., Ebert, Marc-Olivier, Ruijsenaars, Enrico, Riniker, Sereina, Wennemers, Helma

Volltext

Recent developments in multiscale free energy simulations von Barros, Emilia P., Ries, Benjamin, Böselt, Lennard, Champion, Candide, Riniker, Sereina

Volltext

Accelerating Alchemical Free Energy Prediction Using a Multistate Method: Application to Multiple Kinases von Champion, Candide, Gall, René, Ries, Benjamin, Rieder, Salomé R, Barros, Emilia P, Riniker, Sereina

Volltext

Accounting for Solvation Correlation Effects on the Thermodynamics of Water Networks in Protein Cavities von Barros, Emilia P., Ries, Benjamin, Champion, Candide, Rieder, Salomé R., Riniker, Sereina

Volltext

Improving the Efficiency of Ligand-Binding Protein Design with Molecular Dynamics Simulations von Barros, Emilia P, Schiffer, Jamie M, Vorobieva, Anastassia, Dou, Jiayi, Baker, David, Amaro, Rommie E

Volltext

Replica-Exchange Enveloping Distribution Sampling Using Generalized AMBER Force-Field Topologies: Application to Relative Hydration Free-Energy Calculations for Large Sets of Molec... von Rieder, Salomé R., Ries, Benjamin, Schaller, Kay, Champion, Candide, Barros, Emilia P., Hünenberger, Philippe H., Riniker, Sereina

Volltext

Leveraging the sampling efficiency of RE-EDS in OpenMM using a shifted reaction-field with an atom-based cutoff von Rieder, Salomé R., Ries, Benjamin, Kubincová, Alžbeta, Champion, Candide, Barros, Emilia P., Hünenberger, Philippe H., Riniker, Sereina

Volltext

On the Interpretation of subtilisin Carlsberg Time-Resolved Fluorescence Anisotropy Decays: Modeling with Classical Simulations von Lopez, Alvaro J, Barros, Emília P, Martínez, Leandro

Volltext

Predicting Collagen Triple Helix Stability through Additive Effects of Terminal Residues and Caps von Fiala, Tomas, Barros, Emilia P., Heeb, Rahel, Riniker, Sereina, Wennemers, Helma

Volltext

Electrostatic Interactions as Mediators in the Allosteric Activation of Protein Kinase A RIα von P. Barros, Emília, Malmstrom, Robert D, Nourbakhsh, Kimya, Del Rio, Jason C, Kornev, Alexandr P, Taylor, Susan S, Amaro, Rommie E

Volltext

Improving the Efficiency of Ligand-Binding Protein Design with Molecular Dynamics von Pecora de Barros, Emilia, Schiffer, Jamie M, Vorobieva, Anastassia, Dou, Jiayi, Baker, David, Amaro, Rommie E

Volltext