Modern Alchemical Free Energy Methods for Drug Discovery Explained

ACS Physical Chemistry Au vol. 3  p. 478-491  DOI: 10.1021/acsphyschemau.3c00033  Published: 2023-10-04 


Darrin M. York [ ]

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Abstract

<p>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 &ldquo;under the hood&rdquo; 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.</p>