20 citations · 28 across the 4 of their papers we have counts for
4 papers
Integrated Alchemical and Conformational Enhanced Sampling for Solvation Free Energy Calculations
Gabriela B. Correa, Charlles R. A. Abreu, Nisanth N. Nair +1
Accurate solvation free energies from molecular dynamics simulations require efficient sampling of coupled slow variables, including solvent coordinates, solute conformational mode…
OpenMM 8: Molecular Dynamics Simulation with Machine Learning Potentials
Peter Eastman, Raimondas Galvelis, Raúl P. Peláez +22
Machine learning plays an important and growing role in molecular simulation. The newest version of the OpenMM molecular dynamics toolkit introduces new features to support the use…
A New Formulation for the Concerted Alchemical Calculation of van der Waals and Coulomb Components of Solvation Free Energies
Gabriela B. Correa, Jessica C. S. L. Maciel, Frederico W. Tavares +1
Alchemical free energy calculations via molecular dynamics have been widely used to obtain thermodynamic properties related to protein-ligand binding and solute-solvent interaction…
Refinement of Thermostated Molecular Dynamics Using Backward Error Analysis
Ana J. Silveira, Charlles R. A. Abreu
Kinetic energy equipartition is a premise for many deterministic and stochastic molecular dynamics methods that aim at sampling a canonical ensemble. While this is expected for rea…