25 August 2020
This is the third issue of Molecular Simulations devoted to Free Energy Simulations. That there have been enough advances to justify another issue, after the second issue which was published only two years ago, speaks to the vitality of the field. The papers can be grouped into a wide range of different categories.
Many of the papers are concerned with improving known methodologies and they all contain applications to test systems. This group consists of the paper by Schultz and Kofke (applied to a multiharmonic system); that by Miao et al. (translocation of ethanol across a membrane, conformational inversion of a calix[6]arene); that by Makynsky et al. (applied to a binary Lennard-Jones fluid and to the second virial coefficient of a SPC/E water model); that by Bhaduxi et al. (applied to 2D Müller potential and the alanine dipeptide in solution among others); and that by Zhuang et al. (the PMF of Ala10).
There is also a group of papers focused on certain properties of specific systems. The paper by Singh and Sharma deals with the adsorption of surfactant micelles at metal-water interfaces; that by Deng and Wang, with β-sheet peptide self-assembly morphology; that by Walker et al., with the binding mechanism of ATP:Mg2+ and ADP:Mg2+; and that by Du et al. with compression-induced solid-solid transitions in colloids.
Finally, there is the paper by Tsai and Tiwary which is a review of methods for calculating the distance between different molecular configurations.
As I noted in the preface to the second special issue, the papers that are included ‘represent only a small selection, to some extent arbitrary, of the papers being published in the robust field of free energy simulations’.