no code implementations • 4 Oct 2023 • Peter Eastman, Raimondas Galvelis, Raúl P. Peláez, Charlles R. A. Abreu, Stephen E. Farr, Emilio Gallicchio, Anton Gorenko, Michael M. Henry, Frank Hu, Jing Huang, Andreas Krämer, Julien Michel, Joshua A. Mitchell, Vijay S. Pande, João PGLM Rodrigues, Jaime Rodriguez-Guerra, Andrew C. Simmonett, Sukrit Singh, Jason Swails, Philip Turner, Yuanqing Wang, Ivy Zhang, John D. Chodera, Gianni de Fabritiis, Thomas E. Markland
Machine learning plays an important and growing role in molecular simulation.
2 code implementations • 13 May 2020 • Emilio Gallicchio
We present a family of alchemical perturbation potentials that allow the calculation of hydration free energy of small to medium-sized molecules in a single perturbation step.
1 code implementation • 3 Jul 2017 • Emilio Gallicchio
We present a parameterized analytical model of alchemical molecular binding.