20 citations · 28 across the 4 of their papers we have counts for
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physics.chem-ph2026
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…
physics.chem-ph2023★ 20 cited
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…