Extension of an Atom–Atom Dispersion Function to Halogen Bonds and Its Use for Rational Design of Drugs and Biocatalysts

[Image: see text] A dispersion function D(as) in the form of a damped atom–atom asymptotic expansion fitted to ab initio dispersion energies from symmetry-adapted perturbation theory was improved and extended to systems containing heavier halogen atoms. To illustrate its performance, the revised D(a...

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Detalles Bibliográficos
Autores principales: Jedwabny, Wiktoria, Dyguda-Kazimierowicz, Edyta, Pernal, Katarzyna, Szalewicz, Krzysztof, Patkowski, Konrad
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2021
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8028329/
https://www.ncbi.nlm.nih.gov/pubmed/33620223
http://dx.doi.org/10.1021/acs.jpca.0c11347

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8028329/
https://www.ncbi.nlm.nih.gov/pubmed/33620223
http://dx.doi.org/10.1021/acs.jpca.0c11347

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