Significant development has occurred in recent years associated with graph theoretical (network) approaches to understand networks of covalent and non-covalent interactions, as identified by geometric, energetic, or probabilistic criteria between chemical units (atoms/molecules/coarse-grained representations). Topological descriptors of the network may focus upon network connectivity patterns across scale (local to global). Such methods are very effective for sub-ensemble analyses of all of the chemical environments present in a complex chemical system – for example solutions and their interfaces. Descriptors have been developed that may be used as higher-dimensional collective variables for chemical transformation. Further, such methods can also be integrated with or complemented by ideas from persistent homology and even geometric topology. The analysis of complex, realistic, chemical systems, for example by molecular dynamics, is also benefitted by recent advances in real-time capabilities that pave the way for new approaches to integrate simulation and analysis algorithms.

Real time and multiscale graph theoretical analyses of complex chemical systems

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.