AI3SD Video: New theoretical and data-driven approaches to the study of molecular conformational spaces and energy landscapes
Ingrid Membrillo Solis · ePrints Soton (University of Southampton) · 2020
In this talk I will introduce new geometric models for both molecules and molecular conformational spaces. I will show that these models allow us to define a symmetry group associated to a molecule that, in some sense, generalises the so-called complete nuclear permutation inversion group. I will also present the results of a systematic analysis on the conformational spaces of molecules and their energy landscapes using topological data analysis (TDA). These results will show that TDA provides the chemistry community with efficient methods to study the mathematical structures underlying the molecular conformational spaces and their energy landscapes.