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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.
Tosso RD, Zarycz MNC, Schiel A, Goicoechea Moro L, Baldoni HA, Angelina E, Enriz RD. Tosso RD, et al. 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 …