Free energy calculations : theory and applications in chemistry and biology

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GPU-accelerated molecular dynamics and free energy methods in Amber18: performance enhancements and new features (2018, background): “Alchemical free energy simulations 9,10 provide accurate and robust estimates of relative free energies from molecular dynamics simulations 10,15,34 − 38 but are computationally intensive and are often limited by the availability of computing resources and/or required turnaround time.”
Advances in characterizing and understanding the microstructure of cementitious materials (2019, methodology): “Unlike previous approaches, simple overlap sampling [287] method does not require a bias potential and measures the free energy difference using a large number of half state perturbations.”
Computer-Aided Drug Design Methods (2017, methodology): “This is in contrast to the need for many simulations in which the chemical modification is introduced in standard FEP methods (102).”