Charlles R A Abreu

6PUBLICATIONS
24CO-AUTHORS
Computational methods in fluid flow, heat and mass transfer (incl. computational fluid dynamics)Computer aided designChemical thermodynamics and energeticsReaction kinetics and dynamicsStatistical mechanics in chemistry
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Publications (6)

|Jun 05, 2025
Solute Tempered Adiabatic Free Energy Dynamics for Enhancing Conformational Space Sampling.

Shitanshu Bajpai, Charlles R A Abreu, Nisanth N Nair

|Dec 28, 2023
OpenMM 8: Molecular Dynamics Simulation with Machine Learning Potentials.

Peter Eastman, Raimondas Galvelis, Raúl P Peláez

|Sep 11, 2023
Revisiting the pseudo-supercritical path method: An improved formulation for the alchemical calculation of solid-liquid coexistence.

Gabriela B Correa, Yong Zhang, Charlles R A Abreu

|Jul 17, 2023
An exploration of machine learning models for the determination of reaction coordinates associated with conformational transitions.

Nawavi Naleem, Charlles R A Abreu, Krzysztof Warmuz

|Oct 03, 2022
A New Formulation for the Concerted Alchemical Calculation of van der Waals and Coulomb Components of Solvation Free Energies.

Gabriela B Correa, Jéssica C S L Maciel, Frederico W Tavares

|Nov 16, 2020
Molecular Dynamics with Very Large Time Steps for the Calculation of Solvation Free Energies.

Charlles R A Abreu, Mark E Tuckerman

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Frequent Collaborators

3 joint publications

Mark E Tuckerman

1 joint publications

Nawavi Naleem

1 joint publications

Krzysztof Warmuz

1 joint publications

Muchen Tong