Combined MD/QTAIM techniques to evaluate ligand-receptor interactions. Scope and limitations.
Rojas S, Parravicini O, Vettorazzi M, Tosso R, Garro A, Gutiérrez L, Andújar S, Enriz R.
Rojas S, et al.
Eur J Med Chem. 2020 Dec 15;208:112792. doi: 10.1016/j.ejmech.2020.112792. Epub 2020 Sep 6.
Eur J Med Chem. 2020.
PMID: 32949964
In medicinal chemistry, it is extremely important to evaluate, as accurately as possible, the molecular interactions involved in the formation of different ligand-receptor (L-R) complexes. Evaluating the different molecular interactions by quantum mechanics calculations is …
In medicinal chemistry, it is extremely important to evaluate, as accurately as possible, the molecular interactions involved in the formati …