Improving the accuracy of the FMO binding affinity prediction of ligand-receptor complexes containing metals

Polarization and charge transfer strongly characterize the ligand-receptor interaction when metal atoms are present, as for the Au(I)-biscarbene/DNA G-quadruplex complexes. In a previous work (J Comput Aided Mol Des2022, 36, 851–866) we used the ab initio FMO2 method at the RI-MP2/6-31G* level of th...

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Detalles Bibliográficos
Autores principales: Paciotti, R., Marrone, A., Coletti, C., Re, N.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer International Publishing 2023
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10618332/
https://www.ncbi.nlm.nih.gov/pubmed/37743428
http://dx.doi.org/10.1007/s10822-023-00532-2

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10618332/
https://www.ncbi.nlm.nih.gov/pubmed/37743428
http://dx.doi.org/10.1007/s10822-023-00532-2

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