Detalhe da pesquisa
1.
Activation of the GLP-1 receptor by a non-peptidic agonist.
Nature
; 577(7790): 432-436, 2020 01.
Artigo
em Inglês
| MEDLINE | ID: mdl-31915381
2.
Structural and functional diversity among agonist-bound states of the GLP-1 receptor.
Nat Chem Biol
; 18(3): 256-263, 2022 03.
Artigo
em Inglês
| MEDLINE | ID: mdl-34937906
3.
Computational Insights into the Conformational Dynamics of HIV-1 Vpr in a Lipid Bilayer for Ion Channel Modeling.
J Chem Inf Model
; 64(8): 3360-3374, 2024 Apr 22.
Artigo
em Inglês
| MEDLINE | ID: mdl-38597744
4.
Cryo-EM structure of the active, Gs-protein complexed, human CGRP receptor.
Nature
; 561(7724): 492-497, 2018 09.
Artigo
em Inglês
| MEDLINE | ID: mdl-30209400
5.
Molecular dynamics studies reveal structural and functional features of the SARS-CoV-2 spike protein.
Bioessays
; 44(9): e2200060, 2022 09.
Artigo
em Inglês
| MEDLINE | ID: mdl-35843871
6.
Multisite Model of Allosterism for the Adenosine A1 Receptor.
J Chem Inf Model
; 61(4): 2001-2015, 2021 04 26.
Artigo
em Inglês
| MEDLINE | ID: mdl-33779168
7.
Supervised molecular dynamics for exploring the druggability of the SARS-CoV-2 spike protein.
J Comput Aided Mol Des
; 35(2): 195-207, 2021 02.
Artigo
em Inglês
| MEDLINE | ID: mdl-33103220
8.
A Supervised Molecular Dynamics Approach to Unbiased Ligand-Protein Unbinding.
J Chem Inf Model
; 60(3): 1804-1817, 2020 03 23.
Artigo
em Inglês
| MEDLINE | ID: mdl-32126172
9.
Addressing free fatty acid receptor 1 (FFAR1) activation using supervised molecular dynamics.
J Comput Aided Mol Des
; 34(11): 1181-1193, 2020 11.
Artigo
em Inglês
| MEDLINE | ID: mdl-32851580
10.
Revisiting the Allosteric Regulation of Sodium Cation on the Binding of Adenosine at the Human A2A Adenosine Receptor: Insights from Supervised Molecular Dynamics (SuMD) Simulations.
Molecules
; 24(15)2019 Jul 29.
Artigo
em Inglês
| MEDLINE | ID: mdl-31362426
11.
Could the presence of sodium ion influence the accuracy and precision of the ligand-posing in the human A2A adenosine receptor orthosteric binding site using a molecular docking approach? Insights from Dockbench.
J Comput Aided Mol Des
; 32(12): 1337-1346, 2018 12.
Artigo
em Inglês
| MEDLINE | ID: mdl-30361971
12.
Supporting the Identification of Novel Fragment-Based Positive Allosteric Modulators Using a Supervised Molecular Dynamics Approach: A Retrospective Analysis Considering the Human A2A Adenosine Receptor as a Key Example.
Molecules
; 22(5)2017 May 16.
Artigo
em Inglês
| MEDLINE | ID: mdl-28509867
13.
Deciphering the Complexity of Ligand-Protein Recognition Pathways Using Supervised Molecular Dynamics (SuMD) Simulations.
J Chem Inf Model
; 56(4): 687-705, 2016 04 25.
Artigo
em Inglês
| MEDLINE | ID: mdl-27019343
14.
Understanding allosteric interactions in G protein-coupled receptors using Supervised Molecular Dynamics: A prototype study analysing the human A3 adenosine receptor positive allosteric modulator LUF6000.
Bioorg Med Chem
; 23(14): 4065-71, 2015 Jul 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-25868747
15.
The circularly permuted globin domain of androglobin exhibits atypical heme stabilization and nitric oxide interaction.
Chem Sci
; 15(18): 6738-6751, 2024 May 08.
Artigo
em Inglês
| MEDLINE | ID: mdl-38725499
16.
Targeting hPKM2 in cancer: A bio isosteric approach for ligand design.
Comput Biol Med
; 158: 106852, 2023 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-37044047
17.
Computer-aided de novo design and optimization of novel potential inhibitors of HIV-1 Nef protein.
Comput Biol Chem
; 104: 107871, 2023 Jun.
Artigo
em Inglês
| MEDLINE | ID: mdl-37084691
18.
Is the Stalk of the SARS-CoV-2 Spike Protein Druggable?
Viruses
; 14(12)2022 12 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-36560795
19.
A Pathway Model to Understand the Evolution of Spike Protein Binding to ACE2 in SARS-CoV-2 Variants.
Biomolecules
; 12(11)2022 10 31.
Artigo
em Inglês
| MEDLINE | ID: mdl-36358957
20.
Discovery and Structure-Activity Relationship Studies of Novel Adenosine A1 Receptor-Selective Agonists.
J Med Chem
; 65(21): 14864-14890, 2022 11 10.
Artigo
em Inglês
| MEDLINE | ID: mdl-36270633