Emilia P Barros (Emília P Barros)

Publication Activity (10 Years)

Years Active: 2020-2023
Publications (10 Years): 8

Top Topics

Perovskite Solar Cells

Molecular Dynamics Simulations

Protein Protein

Top Venues

Journal of chemical information and modeling

Chemical science

The Journal of chemical physics

This page only lists publications with an associated author ORCID identifier.

Publications

Candide Champion, René Gall, Benjamin Ries, Salomé R Rieder, Emilia P Barros, Sereina Riniker
Accelerating Alchemical Free Energy Prediction Using a Multistate Method: Application to Multiple Kinases. Journal of chemical information and modeling (2023)
Emilia P Barros, Benjamin Ries, Candide Champion, Salomé R Rieder, Sereina Riniker
Accounting for Solvation Correlation Effects on the Thermodynamics of Water Networks in Protein Cavities. Journal of chemical information and modeling (2023)
Salomé R Rieder, Benjamin Ries, Alžbeta Kubincová, Candide Champion, Emilia P Barros, Philippe H Hünenberger, Sereina Riniker
Leveraging the sampling efficiency of RE-EDS in OpenMM using a shifted reaction-field with an atom-based cutoff. The Journal of chemical physics 157 (10) (2022)
Salomé R Rieder, Benjamin Ries, Candide Champion, Emilia P Barros, Philippe H Hünenberger, Sereina Riniker
Replica-Exchange Enveloping Distribution Sampling: Calculation of Relative Free Energies in GROMOS. Chimia 76 (4) (2022)
Tomas Fiala, Emilia P Barros, Marc-Olivier Ebert, Enrico Ruijsenaars, Sereina Riniker, Helma Wennemers
Frame Shifts Affect the Stability of Collagen Triple Helices. Journal of the American Chemical Society 144 (40) (2022)
Benjamin Ries, Karl Normak, R Gregor Weiß, Salomé R Rieder, Emilia P Barros, Candide Champion, Gerhard König, Sereina Riniker
Relative free-energy calculations for scaffold hopping-type transformations with an automated RE-EDS sampling procedure. Journal of computer-aided molecular design 36 (2) (2022)
Salomé R Rieder, Benjamin Ries, Kay Schaller, Candide Champion, Emilia 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. Journal of chemical information and modeling 62 (12) (2022)
Emilia P Barros, Özlem Demir, Jenaro Soto, Melanie J Cocco, Rommie Elizabeth Amaro
Markov state models and NMR uncover an overlooked allosteric loop in p53. Chemical science 12 (5) (2020)