MolSSI Workshop: Coding Solvation

The overwhelming majority of chemical processes happens in complex environments, such as liquid phases, biological systems or heterogeneous material matrices. Enzymatic reactions, the transport across a cell membrane, light harvesting in plants and solar cells, the uptake of pollutants by atmospheric aerosols are but a few examples of systems representing recognized societal challenges such as health, energy, environment.

Using theoretical and computational tools to model the complexity of such systems as a whole has been and will continue to be out of the question for the foreseeable future: simplifying assumptions must be introduced to render such systems computationally tractable.

The present workshop will address the challenge of developing maintainable, modular, modern, and scalable software dedicated to the modeling of environment effects in Computational Molecular Sciences.