Conformational Shifts of Stacked Heteroaromatics: Vacuum vs. Water Studied by Machine Learning

Stacking interactions play a crucial role in drug design, as we can find aromatic cores or scaffolds in almost any available small molecule drug. To predict optimal binding geometries and enhance stacking interactions, usually high-level quantum mechanical calculations are performed. These calculati...

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Detalhes bibliográficos
Publicado no:Front Chem
Main Authors: Loeffler, Johannes R., Fernández-Quintero, Monica L., Waibl, Franz, Quoika, Patrick K., Hofer, Florian, Schauperl, Michael, Liedl, Klaus R.
Formato: Artigo
Idioma:Inglês
Publicado em: Frontiers Media S.A. 2021
Assuntos:
Chemistry
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC8032969/
https://ncbi.nlm.nih.gov/pubmed/33842433
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.3389/fchem.2021.641610
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