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Journal Articles
- 2023
[j6]Emília P. Barros
, Benjamin Ries, Candide Champion, Salomé Rieder, Sereina Riniker:
Accounting for Solvation Correlation Effects on the Thermodynamics of Water Networks in Protein Cavities. J. Chem. Inf. Model. 63(6): 1794-1805 (2023)- [j5]Candide Champion, René Gall, Benjamin Ries, Salomé Rieder, Emília P. Barros, Sereina Riniker:
Accelerating Alchemical Free Energy Prediction Using a Multistate Method: Application to Multiple Kinases. J. Chem. Inf. Model. 63(22): 7133-7147 (2023) - 2022
- [j4]Benjamin Ries, Karl Normak, R. Gregor Weiß, Salomé Rieder, Emília P. Barros, Candide Champion, Gerhard König, Sereina Riniker:
Relative free-energy calculations for scaffold hopping-type transformations with an automated RE-EDS sampling procedure. J. Comput. Aided Mol. Des. 36(2): 117-130 (2022) - [j3]Salomé Rieder, Benjamin Ries, Kay Schaller, Candide Champion, Emília P. Barros, Philippe H. Hünenberger, Sereina Riniker:
Replica-Exchange Enveloping Distribution Sampling Using Generalized AMBER Force-Field Topologies: Application to Relative Hydration Free-Energy Calculations for Large Sets of Molecules. J. Chem. Inf. Model. 62(12): 3043-3056 (2022) - 2021
- [j2]Lorenzo Casalino, Abigail C. Dommer, Zied Gaieb, Emília P. Barros, Terra Sztain, Surl-Hee Ahn, Anda Trifan, Alexander Brace, Anthony T. Bogetti, 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 D. McCalpin, Mahidhar Tatineni, Tom Gibbs, John E. Stone, Shantenu Jha, Arvind Ramanathan, Rommie E. Amaro:
AI-driven multiscale simulations illuminate mechanisms of SARS-CoV-2 spike dynamics. Int. J. High Perform. Comput. Appl. 35(5) (2021) - 2020
- [j1]Alvaro J. Lopez, Emília P. Barros, Leandro Martínez:
On the Interpretation of subtilisin Carlsberg Time-Resolved Fluorescence Anisotropy Decays: Modeling with Classical Simulations. J. Chem. Inf. Model. 60(2): 747-755 (2020)
Coauthor Index
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