The group of Professor Masayuki Mabuchi from the Energy Science and Technology Department, Graduate School of Energy Science, Kyoto University has published a series of papers that apply atomistic (including quantum mechanical tools) to investigate interactions between metal surfaces and biological objects. The most recent ones are open access, see https://doi.org/10.1038/s41598-018-22261-5 (Scientific Reports 8 3870 (2018)) and https://doi.org/10.1038/s41598-018-37645-w (Scientific Reports 9 1091 (2019)). These papers use the whole array of computational tools, including Discovery Studio CHARMM for MD simulations of organic membranes, and CASTEP/DMol3 modules to optimize Au and Au-Pt surfaces and to study their electronic properties.

The finding that the degree of antimicrobial activity (AA) correlates with the surface workfunction is very interesting - WF is fairly easy to evaluate with BIOVIA QM servers, while AA is a very difficult property to characterize quantitatively. The role of WF is easy to rationalize, since the electron spilling which induces hyperpolarization of the cell membrane is controlled by the work function. This example of application of physical principles to biological systems is truly remarkable!

Victor Milman, BIOVIA Science Council