Emilia P Barros
11PUBLICATIONS
21CO-AUTHORS
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Publications (11)
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|Nov 13, 2025
Enhancing Permeability Prediction of Heterobifunctional Degraders Using Machine Learning and Metadynamics-Informed 3D Molecular Descriptors.Bryant Kim, Robert P Sheridan, Ruibo Zhang
|Apr 11, 2024
AI-driven multiscale simulations illuminate mechanisms of SARS-CoV-2 spike dynamics.Lorenzo Casalino, Abigail C Dommer, Zied Gaieb
|Dec 09, 2023
Replica-Exchange Enveloping Distribution Sampling: Calculation of Relative Free Energies in GROMOS.Salomé R Rieder, Benjamin Ries, Candide Champion
|Nov 10, 2023
Accelerating Alchemical Free Energy Prediction Using a Multistate Method: Application to Multiple Kinases.Candide Champion, René Gall, Benjamin Ries
|Mar 14, 2023
Accounting for Solvation Correlation Effects on the Thermodynamics of Water Networks in Protein Cavities.Emilia P Barros, Benjamin Ries, Candide Champion
|Nov 21, 2022
Predicting Collagen Triple Helix Stability through Additive Effects of Terminal Residues and Caps.Tomas Fiala, Emilia P Barros, Rahel Heeb
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Frequent Collaborators
8 joint publications
Sereina Riniker
6 joint publications
Benjamin Ries
6 joint publications
Salomé Rieder
5 joint publications
Candide Champion
3 joint publications
Philippe H Hünenberger
2 joint publications
Helma Wennemers
2 joint publications
Rommie E Amaro
2 joint publications
Tomas Fiala
1 joint publications
Jenaro Soto
1 joint publications
Melanie J Cocco
