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Evaluating the conformational space of the active site of D(2) dopamine receptor. Scope and limitations of the standard docking methods.
J Comput Chem. 2022 Jul 15;43(19):1298-1312. doi: 10.1002/jcc.26938. Epub 2022 May 31.
J Comput Chem. 2022.
PMID: 35638694
In order to analyze in detail the different molecular interactions that are stabilizing the different ligand-receptor (L-R) complexes, we carried out quantum theory of atoms in molecules (QTAIM) computations and NMR shielding calculations. ...Our results allow us to unders …
In order to analyze in detail the different molecular interactions that are stabilizing the different ligand-receptor (L-R) complexes …
New substituted aminopyrimidine derivatives as BACE1 inhibitors: in silico design, synthesis and biological assays.
Gutiérrez LJ, Parravicini O, Sánchez E, Rodríguez R, Cobo J, Enriz RD.
Gutiérrez LJ, et al.
J Biomol Struct Dyn. 2019 Jan;37(1):229-246. doi: 10.1080/07391102.2018.1424036. Epub 2018 Feb 1.
J Biomol Struct Dyn. 2019.
PMID: 29301478
Also, using combined techniques (MD simulations and QTAIM calculations) enabled us to describe in detail the molecular interactions that stabilize the different L-R complexes. In addition, our results allowed us to determine what portion of these compounds should be change …
Also, using combined techniques (MD simulations and QTAIM calculations) enabled us to describe in detail the molecular interactions that sta …
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