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20202026
most citedOn-the-fly Prediction of Protein Hydration Densities and Free Energies using Deep Learning

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physics.chem-ph2023

Accurate Free Energy Estimations of Molecular Systems Via Flow-based Targeted Free Energy Perturbation

Soo Jung Lee, Amr H. Mahmoud, Markus A. Lill

The Targeted Free Energy Perturbation (TFEP) method aims to overcome the time-consuming and computer-intensive stratification process of standard methods for estimating the free en…