1 citations · 1 across the 1 of their papers we have counts for
2 papers
physics.chem-ph2025
Machine-Learned Electrostatic Potentials for Accurate Hydration Free Energy Calculations
Mathias Hilfiker, Leonardo Medrano Sandonas, Alexandre Tkatchenko +2
Free energy calculations are widely used tools in computational chemistry, but their dependence on the assignment of partial charges during force field parametrization reduces thei…
cs.DC2024★ 1 cited
Navigating the Maize: Cyclic and conditional computational graphs for molecular simulation
Thomas Löhr, Michele Assante, Michael Dodds +5
Many computational chemistry and molecular simulation workflows can be expressed as graphs. This abstraction is useful to modularize and potentially reuse existing components, as w…