Detalhe da pesquisa
1.
HelixGAN a deep-learning methodology for conditional de novo design of α-helix structures.
Bioinformatics
; 39(1)2023 01 01.
Artigo
em Inglês
| MEDLINE | ID: mdl-36651657
2.
Targeting the Receptor-Binding Motif of SARS-CoV-2 with D-Peptides Mimicking the ACE2 Binding Helix: Lessons for Inhibiting Omicron and Future Variants of Concern.
J Chem Inf Model
; 62(15): 3618-3626, 2022 08 08.
Artigo
em Inglês
| MEDLINE | ID: mdl-35875887
3.
Exploring the conformational dynamics of PD1 in complex with different ligands: What we can learn for designing novel PD1 signaling blockers?
Proteins
; 89(2): 141-148, 2021 02.
Artigo
em Inglês
| MEDLINE | ID: mdl-32862461
4.
Differential Effects of IL2Rα and IL15Rα over the Stability of the Common Beta-Gamma Signaling Subunits of the IL2 and IL15 Receptors.
J Chem Inf Model
; 61(4): 1913-1920, 2021 04 26.
Artigo
em Inglês
| MEDLINE | ID: mdl-33765385
5.
Understanding the disrupting mechanism of the Tau aggregation motif "306 VQIVYK311 " by phenylthiazolyl-hydrazides inhibitors.
J Mol Recognit
; 33(9): e2848, 2020 09.
Artigo
em Inglês
| MEDLINE | ID: mdl-32227525
6.
A Method to Calculate the Relative Binding Free Energy Differences of α-Helical Stapled Peptides.
J Org Chem
; 85(3): 1644-1651, 2020 02 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-31893470
7.
Membrane Remodeling by the Lytic Fragment of SticholysinII: Implications for the Toroidal Pore Model.
Biophys J
; 117(9): 1563-1576, 2019 11 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-31587828
8.
NMR structure of CmPI-II, a non-classical Kazal protease inhibitor: Understanding its conformational dynamics and subtilisin A inhibition.
J Struct Biol
; 206(3): 280-294, 2019 06 01.
Artigo
em Inglês
| MEDLINE | ID: mdl-30930219
9.
Protein surface roughness accounts for binding free energy of Plasmepsin II-ligand complexes.
J Mol Recognit
; 31(1)2018 01.
Artigo
em Inglês
| MEDLINE | ID: mdl-28895236
10.
Predicting binding modes of reversible peptide-based inhibitors of falcipain-2 consistent with structure-activity relationships.
Proteins
; 85(9): 1666-1683, 2017 Sep.
Artigo
em Inglês
| MEDLINE | ID: mdl-28543724
11.
Structures of a bi-functional Kunitz-type STI family inhibitor of serine and aspartic proteases: Could the aspartic protease inhibition have evolved from a canonical serine protease-binding loop?
J Struct Biol
; 195(2): 259-271, 2016 08.
Artigo
em Inglês
| MEDLINE | ID: mdl-27329566
12.
Improving the LIE Method for Binding Free Energy Calculations of Protein-Ligand Complexes.
J Chem Inf Model
; 55(9): 1867-77, 2015 Sep 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-26180998
13.
Predicting a Stable Dimeric Form of the PD1-PDL1 Complex: Implications for Understanding the PD1 Activation Mechanism.
J Phys Chem B
; 127(26): 5764-5771, 2023 07 06.
Artigo
em Inglês
| MEDLINE | ID: mdl-37343227
14.
Computational Design of Potent and Selective d-Peptide Agonists of the Glucagon-like Peptide-2 Receptor.
J Med Chem
; 66(15): 10342-10353, 2023 08 10.
Artigo
em Inglês
| MEDLINE | ID: mdl-37491005
15.
Assessment of Different Parameters on the Accuracy of Computational Alanine Scanning of Protein-Protein Complexes with the Molecular Mechanics/Generalized Born Surface Area Method.
J Phys Chem B
; 127(4): 944-954, 2023 02 02.
Artigo
em Inglês
| MEDLINE | ID: mdl-36661180
16.
Three decades targeting falcipains to develop antiplasmodial agents: what have we learned and what can be done next?
Curr Med Chem
; 2023 Sep 13.
Artigo
em Inglês
| MEDLINE | ID: mdl-37711130
17.
Structural insights into serine protease inhibition by a marine invertebrate BPTI Kunitz-type inhibitor.
J Struct Biol
; 180(2): 271-9, 2012 Nov.
Artigo
em Inglês
| MEDLINE | ID: mdl-22975140
18.
Unraveling a Conserved Conformation of the FG Loop upon the Binding of Natural Ligands to the Human and Murine PD1.
J Phys Chem B
; 126(7): 1441-1446, 2022 02 24.
Artigo
em Inglês
| MEDLINE | ID: mdl-35167293
19.
Discovery of tight-binding competitive inhibitors of dipeptidyl peptidase IV.
Int J Biol Macromol
; 196: 120-130, 2022 Jan 31.
Artigo
em Inglês
| MEDLINE | ID: mdl-34920066
20.
gmx_MMPBSA: A New Tool to Perform End-State Free Energy Calculations with GROMACS.
J Chem Theory Comput
; 17(10): 6281-6291, 2021 Oct 12.
Artigo
em Inglês
| MEDLINE | ID: mdl-34586825