The purpose of the Theory and Computation Subgroup is to better highlight and network biophysicists who are interested in theoretical and computational aspects of biophysical systems, to provide a scientific forum for mini-symposia before Biophysical Society (BPS) meetings, to elevate the visibility and importance of theory and simulation within BPS overall, and to attract new members to BPS in this area.

The role of theory and computation in biophysical research has grown enormously over the past 50 years. Much of this growth has occurred in the area of all-atom molecular dynamics (MD) simulations. Likewise, the role of physics-based analytical theory continues to be central to our understanding of biophysical systems. In recent years there has been dramatic growth in related and new computational areas, such as free energy sampling, coarse-graining, QM/MM, ligand docking, multiscale modeling, knowledge and data driven computational biology, and most recently in the explosive growth of machine learning methods that may well fundamentally influence significant segments of biophysical science. Indeed, we have reached a point in time where the strongest papers and grant proposals have both experimental and theoretical/computational elements to them.

We welcome all theoretical and computational approaches for the study of biophysical systems, including (but not limited to) analytical theory and those computational methods mentioned above – all with a strong connection to experimental biophysical research to the extent possible. The Theory & Computation Subgroup also offers the Early Career Award and the Mid-Career Award annually, for excellence in the field at these different career stages.