Free energy calculations in biomolecule-nanomaterial interactions.

This article provides an overview of various methods for calculating free energy in the interactions between biomolecules and nanomaterials. The authors discuss the advantages and limitations of these methods and their applicability to different systems. The article aims to guide future research in this field and emphasizes the need for further improvements in force fields, software, and the use of machine learning. The document also includes a list of references to scientific articles related to drug discovery, computational methods, and the calculation of free energy in molecular systems. These articles provide valuable insights and techniques for researchers in these fields. Additionally, there are references to two specific articles that discuss the use of machine learning in drug discovery and the computational characterization of membrane proteins as potential targets for anticancer treatments. [Extracted from the article]