Detalhe da pesquisa
1.
Targeting the JAK/STAT Pathway: A Combined Ligand- and Target-Based Approach.
J Chem Inf Model
; 61(6): 3091-3108, 2021 06 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-33998810
2.
Conduction and Gating Properties of the TRAAK Channel from Molecular Dynamics Simulations with Different Force Fields.
J Chem Inf Model
; 60(12): 6532-6543, 2020 12 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-33295174
3.
Exploring Conformational Dynamics of the Extracellular Venus flytrap Domain of the GABAB Receptor: A Path-Metadynamics Study.
J Chem Inf Model
; 60(4): 2294-2303, 2020 04 27.
Artigo
em Inglês
| MEDLINE | ID: mdl-32233432
4.
Targeting the Protein Tunnels of the Urease Accessory Complex: A Theoretical Investigation.
Molecules
; 25(12)2020 Jun 24.
Artigo
em Inglês
| MEDLINE | ID: mdl-32599898
5.
Predicting Residence Time and Drug Unbinding Pathway through Scaled Molecular Dynamics.
J Chem Inf Model
; 59(1): 535-549, 2019 01 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-30500211
6.
Fully Flexible Docking via Reaction-Coordinate-Independent Molecular Dynamics Simulations.
J Chem Inf Model
; 58(2): 490-500, 2018 02 26.
Artigo
em Inglês
| MEDLINE | ID: mdl-29378136
7.
Binding Residence Time through Scaled Molecular Dynamics: A Prospective Application to hDAAO Inhibitors.
J Chem Inf Model
; 58(11): 2255-2265, 2018 11 26.
Artigo
em Inglês
| MEDLINE | ID: mdl-30339750
8.
Development of a multisite model for Ni(II) ion in solution from thermodynamic and kinetic data.
J Comput Chem
; 38(21): 1834-1843, 2017 06 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-28558120
9.
Dynamic Docking: A Paradigm Shift in Computational Drug Discovery.
Molecules
; 22(11)2017 Nov 22.
Artigo
em Inglês
| MEDLINE | ID: mdl-29165360
10.
Synthesis of natural urolithin M6, a galloflavin mimetic, as a potential inhibitor of lactate dehydrogenase A.
Org Biomol Chem
; 14(46): 10981-10987, 2016 11 22.
Artigo
em Inglês
| MEDLINE | ID: mdl-27827510
11.
Revealing DNA interactions with exogenous agents by surface-enhanced Raman scattering.
J Am Chem Soc
; 137(1): 469-76, 2015 Jan 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-25496029
12.
Mechanistic insights into Pin1 peptidyl-prolyl cis-trans isomerization from umbrella sampling simulations.
Proteins
; 82(11): 2943-56, 2014 Nov.
Artigo
em Inglês
| MEDLINE | ID: mdl-25066180
13.
An automated docking protocol for hERG channel blockers.
J Chem Inf Model
; 53(1): 159-75, 2013 Jan 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-23259741
14.
Collecting and assessing human lactate dehydrogenase-A conformations for structure-based virtual screening.
J Chem Inf Model
; 53(11): 2792-7, 2013 Nov 25.
Artigo
em Inglês
| MEDLINE | ID: mdl-24138094
15.
Network modeling helps to tackle the complexity of drug-disease systems.
WIREs Mech Dis
; 15(4): e1607, 2023.
Artigo
em Inglês
| MEDLINE | ID: mdl-36958762
16.
Innovative Strategy toward Mutant CFTR Rescue in Cystic Fibrosis: Design and Synthesis of Thiadiazole Inhibitors of the E3 Ligase RNF5.
J Med Chem
; 66(14): 9797-9822, 2023 07 27.
Artigo
em Inglês
| MEDLINE | ID: mdl-37440686
17.
Computational drug discovery under RNA times.
QRB Discov
; 3: e22, 2022.
Artigo
em Inglês
| MEDLINE | ID: mdl-37529286
18.
Computational investigation of the binding mode of bis(hydroxylphenyl)arenes in 17ß-HSD1: molecular dynamics simulations, MM-PBSA free energy calculations, and molecular electrostatic potential maps.
J Comput Aided Mol Des
; 25(9): 795-811, 2011 Sep.
Artigo
em Inglês
| MEDLINE | ID: mdl-21822722
19.
COVIDrugNet: a network-based web tool to investigate the drugs currently in clinical trial to contrast COVID-19.
Sci Rep
; 11(1): 19426, 2021 09 30.
Artigo
em Inglês
| MEDLINE | ID: mdl-34593915
20.
Probing the transport of Ni(II) ions through the internal tunnels of the Helicobacter pylori UreDFG multimeric protein complex.
J Inorg Biochem
; 223: 111554, 2021 10.
Artigo
em Inglês
| MEDLINE | ID: mdl-34325209