Emília P. Barros

According to our database, Emília P. Barros authored at least 8 papers between 2020 and 2026.

Collaborative distances:

• Dijkstra number of four.
• Erdős number of four.

2026

Toward In Situ Dynamics of DNA-Bound Full-Length p53 Tetramer.

Özlem Demir, Emília P. Barros, Rommie E. Amaro

J. Chem. Inf. Model., 2026

2025

Enhancing Permeability Prediction of Heterobifunctional Degraders Using Machine Learning and Metadynamics-Informed 3D Molecular Descriptors.

Bryant Kim, Robert P. Sheridan, Ruibo Zhang, Emília P. Barros, Jennifer M. Johnston, Li Xiao

J. Chem. Inf. Model., 2025

2023

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

Candide Champion, René Gall, Benjamin Ries, Salomé Rieder, Emília P. Barros, Sereina Riniker

J. Chem. Inf. Model., November, 2023

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

Emília P. Barros, Benjamin Ries, Candide Champion, Salomé Rieder, Sereina Riniker

J. Chem. Inf. Model., March, 2023

2022

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

Salomé Rieder, Benjamin Ries, Kay Schaller, Candide Champion, Emília P. Barros, Philippe H. Hünenberger, Sereina Riniker

J. Chem. Inf. Model., 2022

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

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

J. Comput. Aided Mol. Des., 2022

2021

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

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

Int. J. High Perform. Comput. Appl., 2021

2020

On the Interpretation of subtilisin Carlsberg Time-Resolved Fluorescence Anisotropy Decays: Modeling with Classical Simulations.

Alvaro J. Lopez, Emília P. Barros, Leandro Martínez

J. Chem. Inf. Model., 2020