| Beyond shielding: the roles of glycans in the SARS-CoV-2 spike protein L Casalino, Z Gaieb, JA Goldsmith, CK Hjorth, AC Dommer, AM Harbison, ... ACS central science 6 (10), 1722-1734, 2020 | 802 | 2020 |
| AI-driven multiscale simulations illuminate mechanisms of SARS-CoV-2 spike dynamics L Casalino, AC Dommer, Z Gaieb, EP Barros, T Sztain, SH Ahn, A Trifan, ... The International Journal of High Performance Computing Applications 35 (5 …, 2021 | 150 | 2021 |
| The flexibility of ACE2 in the context of SARS-CoV-2 infection EP Barros, L Casalino, Z Gaieb, AC Dommer, Y Wang, L Fallon, ... Biophysical journal 120 (6), 1072-1084, 2021 | 115 | 2021 |
| Incorporation of sensing modalities into de novo designed fluorescence-activating proteins JC Klima, LA Doyle, JD Lee, M Rappleye, LA Gagnon, MY Lee, EP Barros, ... Nature communications 12 (1), 1-19, 2021 | 39 | 2021 |
| Markov state models and NMR uncover an overlooked allosteric loop in p53 EP Barros, Ö Demir, J Soto, MJ Cocco, RE Amaro Chemical science 12 (5), 1891-1900, 2021 | 31 | 2021 |
| Impacts of Lipase Enzyme on the Surface Properties of Marine Aerosols JM Schiffer, M Luo, AC Dommer, G Thoron, M Pendergraft, MV Santander, ... The Journal of Physical Chemistry Letters 9 (14), 3839-3849, 2018 | 29 | 2018 |
| An integrated view of p53 dynamics, function, and reactivation Ö Demir, EP Barros, TL Offutt, M Rosenfeld, RE Amaro Current opinion in structural biology 67, 187-194, 2021 | 26 | 2021 |
| Improving the efficiency of ligand-binding protein design with molecular dynamics simulations EP Barros, JM Schiffer, A Vorobieva, J Dou, D Baker, RE Amaro Journal of chemical theory and computation 15 (10), 5703-5715, 2019 | 23 | 2019 |
| Electrostatic interactions as mediators in the allosteric activation of protein kinase A RIα E P. Barros, RD Malmstrom, K Nourbakhsh, JC Del Rio, AP Kornev, ... Biochemistry 56 (10), 1536-1545, 2017 | 18 | 2017 |
| Frame Shifts Affect the Stability of Collagen Triple Helices T Fiala, EP Barros, MO Ebert, E Ruijsenaars, S Riniker, H Wennemers Journal of the American Chemical Society 144 (40), 18642-18649, 2022 | 13 | 2022 |
| Predicting Collagen Triple Helix Stability through Additive Effects of Terminal Residues and Caps T Fiala, EP Barros, R Heeb, S Riniker, H Wennemers Angewandte Chemie, 2022 | 12 | 2022 |
| Relative free-energy calculations for scaffold hopping-type transformations with an automated RE-EDS sampling procedure B Ries, K Normak, RG Weiß, S Rieder, EP Barros, C Champion, G König, ... Journal of computer-aided molecular design 36 (2), 117-130, 2022 | 12 | 2022 |
| Replica-Exchange Enveloping Distribution Sampling Using Generalized AMBER Force-Field Topologies: Application to Relative Hydration Free-Energy Calculations for Large Sets of … SR Rieder, B Ries, K Schaller, C Champion, EP Barros, ... Journal of Chemical Information and Modeling, 2022 | 7 | 2022 |
| Recent developments in multiscale free energy simulations EP Barros, B Ries, L Böselt, C Champion, S Riniker Current Opinion in Structural Biology 72, 55-62, 2022 | 7 | 2022 |
| Accounting for Solvation Correlation Effects on the Thermodynamics of Water Networks in Protein Cavities EP Barros, B Ries, C Champion, SR Rieder, S Riniker | 5 | 2022 |
| Leveraging the sampling efficiency of RE-EDS in OpenMM using a shifted reaction-field with an atom-based cutoff SR Rieder, B Ries, A Kubincová, C Champion, EP Barros, ... The Journal of Chemical Physics 157 (10), 104117, 2022 | 3 | 2022 |
| On the Interpretation of subtilisin Carlsberg Time-Resolved Fluorescence Anisotropy Decays: Modeling with Classical Simulations AJ Lopez, EP Barros, L Martínez Journal of Chemical Information and Modeling 60 (2), 747-755, 2019 | 3 | 2019 |
| Replica-Exchange Enveloping Distribution Sampling: Calculation of Relative Free Energies in GROMOS SR Rieder, B Ries, C Champion, EP Barros, PH Hünenberger, S Riniker Chimia 76 (4), 327-330, 2022 | | 2022 |
