<br/>Biological phenomena occur in a variety of environments which can be highly polar and nonpolar.  Molecular dynamics (MD) simulations based on atomistic models play an increasingly important role in understanding the fundamental physical forces driving the structure and dynamics of biological membranes. This is essential for the development of drugs for therapeutic purposes. Improvements in these models involve extensions of the underlying functional form of the potential energy, the "force field", as well as additional optimization targeting a wider range of experimental and quantum mechanical data.  Membranes present particular challenges because they constitute a molecular environment that varies abruptly over a very short distance, from a high dielectric aqueous region to a low dielectric nonpolar hydrocarbon region.  When investigating the physical forces driving molecular processes involving biomembranes, it is important to accurately model the changes in the electronic distribution as changes occur, a need that has stimulated the development of the polarizable models discussed above and being undertaken as part of our research program. Indeed, results show that new physical mechanisms emerge when accounting for induced polarization. The long history of force field development will be reviewed, with a critical eye on the different shortcomings and drawback from different approaches.

Force field and models of biomolecular systems the progress made

ACS Spring 2022

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