Chaya Stern - Capturing non-local through-bond effects when fragmenting molecules for torsion scans
Channel: Open Force Field Initiative
Date: 2020-04-28

This talk is the part of the Open Force Field Virtual Meeting in May 2020. 

Presenter: Chaya Stern (MSKCC)

Abstract: Wiberg bond orders (WBO)  are sensitive to remote substituents and can be used as a surrogate for torsion energy barrier heights. Here we use WBOs to assess the robustness of fragmentation schemes and identify conjugated bond sets.

Video and slides DOI: https://doi.org/10.5281/zenodo.3771980