ACS Physical Chemistry Au vol. 3 p. 478-491 DOI: 10.1021/acsphyschemau.3c00033 Published: 2023-10-04
This Perspective provides a contextual explanation of the current state-of-the-art alchemical free energy methods and their role in drug discovery as well as highlights select emerging technologies. The narrative attempts to answer basic questions about what goes on “under the hood” in free energy simulations and provide general guidelines for how to run simulations and analyze the results. It is the hope that this work will provide a valuable introduction to students and scientists in the field.