Detalhe da pesquisa
1.
X-Ray Crystallography and Free Energy Calculations Reveal the Binding Mechanism of A2A Adenosine Receptor Antagonists.
Angew Chem Int Ed Engl
; 59(38): 16536-16543, 2020 09 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-32542862
2.
High-resolution structure of a BRICHOS domain and its implications for anti-amyloid chaperone activity on lung surfactant protein C.
Proc Natl Acad Sci U S A
; 109(7): 2325-9, 2012 Feb 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-22308375
3.
Computer simulations of structure-activity relationships for HERG channel blockers.
Biochemistry
; 50(27): 6146-56, 2011 Jul 12.
Artigo
em Inglês
| MEDLINE | ID: mdl-21657256
4.
Predicting Binding Free Energies of PDE2 Inhibitors. The Difficulties of Protein Conformation.
Sci Rep
; 8(1): 4883, 2018 03 20.
Artigo
em Inglês
| MEDLINE | ID: mdl-29559702
5.
Acylguanidine Beta Secretase 1 Inhibitors: A Combined Experimental and Free Energy Perturbation Study.
J Chem Theory Comput
; 13(3): 1439-1453, 2017 Mar 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-28103438
6.
Free energy calculations of A(2A) adenosine receptor mutation effects on agonist binding.
Chem Commun (Camb)
; 51(17): 3522-5, 2015 Feb 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-25633558
7.
Computer-aided design of GPCR ligands.
Methods Mol Biol
; 1272: 271-91, 2015.
Artigo
em Inglês
| MEDLINE | ID: mdl-25563191
8.
Structural and energetic effects of A2A adenosine receptor mutations on agonist and antagonist binding.
PLoS One
; 9(10): e108492, 2014.
Artigo
em Inglês
| MEDLINE | ID: mdl-25285959
9.
Novel cruzain inhibitors for the treatment of Chagas' disease.
Chem Biol Drug Des
; 80(3): 398-405, 2012 Sep.
Artigo
em Inglês
| MEDLINE | ID: mdl-22613098
10.
Computational identification of uncharacterized cruzain binding sites.
PLoS Negl Trop Dis
; 4(5): e676, 2010 May 11.
Artigo
em Inglês
| MEDLINE | ID: mdl-20485483