J. P. Rodrigues

OpenMM 8: Molecular Dynamics Simulation with Machine Learning Potentials

Andrew C. Simmonett, J. Chodera, Ivy Zhang, 2023, ArXiv.

Using AlphaFold and Experimental Structures for the Prediction of the Structure and Binding Affinities of GPCR Complexes via Induced Fit Docking and Free Energy Perturbation.

R. Friesner, E. B. Miller, Dilek Coskun, 2023, Journal of chemical theory and computation.

OpenMM 8: Molecular Dynamics Simulation with Machine Learning Potentials.

Andrew C. Simmonett, J. Chodera, Ivy Zhang, 2023, The journal of physical chemistry. B.