Detalhe da pesquisa
1.
SCoV2-MD: a database for the dynamics of the SARS-CoV-2 proteome and variant impact predictions.
Nucleic Acids Res
; 50(D1): D858-D866, 2022 01 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-34761257
2.
Conformational response to ligand binding of TMPRSS2, a protease involved in SARS-CoV-2 infection: Insights through computational modeling.
Proteins
; 91(9): 1288-1297, 2023 09.
Artigo
em Inglês
| MEDLINE | ID: mdl-37409524
3.
Target Prediction by Multiple Virtual Screenings: Analyzing the SARS-CoV-2 Phenotypic Screening by the Docking Simulations Submitted to the MEDIATE Initiative.
Int J Mol Sci
; 25(1)2023 Dec 29.
Artigo
em Inglês
| MEDLINE | ID: mdl-38203621
4.
Extensive Sampling of Molecular Dynamics Simulations to Identify Reliable Protein Structures for Optimized Virtual Screening Studies: The Case of the hTRPM8 Channel.
Int J Mol Sci
; 23(14)2022 Jul 08.
Artigo
em Inglês
| MEDLINE | ID: mdl-35886905
5.
Structural Evolution of Delta (B.1.617.2) and Omicron (BA.1) Spike Glycoproteins.
Int J Mol Sci
; 23(15)2022 Aug 04.
Artigo
em Inglês
| MEDLINE | ID: mdl-35955815
6.
The Spike Mutants Website: A Worldwide Used Resource against SARS-CoV-2.
Int J Mol Sci
; 23(21)2022 Oct 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-36361870
7.
Altered Local Interactions and Long-Range Communications in UK Variant (B.1.1.7) Spike Glycoprotein.
Int J Mol Sci
; 22(11)2021 May 22.
Artigo
em Inglês
| MEDLINE | ID: mdl-34067272
8.
Combining Different Docking Engines and Consensus Strategies to Design and Validate Optimized Virtual Screening Protocols for the SARS-CoV-2 3CL Protease.
Molecules
; 26(4)2021 Feb 04.
Artigo
em Inglês
| MEDLINE | ID: mdl-33557115
9.
Combining Molecular Dynamics and Docking Simulations to Develop Targeted Protocols for Performing Optimized Virtual Screening Campaigns on The hTRPM8 Channel.
Int J Mol Sci
; 21(7)2020 Mar 25.
Artigo
em Inglês
| MEDLINE | ID: mdl-32218173
10.
Computational Studies of SARS-CoV-2 3CLpro: Insights from MD Simulations.
Int J Mol Sci
; 21(15)2020 Jul 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-32731361
11.
Binding Mode Exploration of B1 Receptor Antagonists' by the Use of Molecular Dynamics and Docking Simulation-How Different Target Engagement Can Determine Different Biological Effects.
Int J Mol Sci
; 21(20)2020 Oct 16.
Artigo
em Inglês
| MEDLINE | ID: mdl-33081372
12.
A Comprehensive Mapping of the Druggable Cavities within the SARS-CoV-2 Therapeutically Relevant Proteins by Combining Pocket and Docking Searches as Implemented in Pockets 2.0.
Int J Mol Sci
; 21(14)2020 Jul 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-32708196
13.
Pathway involving the N155H mutation in HIV-1 integrase leads to dolutegravir resistance.
J Antimicrob Chemother
; 73(5): 1158-1166, 2018 05 01.
Artigo
em Inglês
| MEDLINE | ID: mdl-29373677
14.
Real-life 3D therapy failure: Analysis of NS5A 93H RAS plus 108 K polymorphism in complex with ombitasvir by molecular modeling.
J Med Virol
; 90(7): 1257-1263, 2018 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-29575060
15.
Identification of G-quadruplex DNA/RNA binders: Structure-based virtual screening and biophysical characterization.
Biochim Biophys Acta Gen Subj
; 1861(5 Pt B): 1329-1340, 2017 May.
Artigo
em Inglês
| MEDLINE | ID: mdl-28025082
16.
Structure of human TRPM8 channel.
Commun Biol
; 6(1): 1065, 2023 10 19.
Artigo
em Inglês
| MEDLINE | ID: mdl-37857704
17.
DHFR Inhibitors Display a Pleiotropic Anti-Viral Activity against SARS-CoV-2: Insights into the Mechanisms of Action.
Viruses
; 15(5)2023 05 09.
Artigo
em Inglês
| MEDLINE | ID: mdl-37243214
18.
Diketo acid inhibitors of nsp13 of SARS-CoV-2 block viral replication.
Antiviral Res
; 217: 105697, 2023 09.
Artigo
em Inglês
| MEDLINE | ID: mdl-37562607
19.
MEDIATE - Molecular DockIng at homE: Turning collaborative simulations into therapeutic solutions.
Expert Opin Drug Discov
; 18(8): 821-833, 2023.
Artigo
em Inglês
| MEDLINE | ID: mdl-37424369
20.
Computational Insights into the Sequence-Activity Relationships of the NGF(1-14) Peptide by Molecular Dynamics Simulations.
Cells
; 11(18)2022 09 08.
Artigo
em Inglês
| MEDLINE | ID: mdl-36139382