Minisymposium (ID: SS-CMPMC)

Computational Methods In Physical And Macromolecular Chemistry

Styliani Consta (Western University)

Development of simulation methods over several decades has led to the understanding of many physical phenomena and experimental data. Hydration of ions and their interactions with macromolecules are driving mechanisms for many biological and chemical processes. The studies on the solvation of ions have spanned the entire regime of system sizes from small clusters to bulk solution and interfaces. To understand the solvation of the ions methods of quantum chemistry, perturbation methods in statistical mechanics, free energy calculations, and methods for activated processes have been used. This session intends to bring together scientists who have studied different aspects of the hydration of ions and their interactions with macromolecules. We aim at generating discussion about new approaches to bring the field forward.