Detalhe da pesquisa
1.
A combined approach of structure-based virtual screening and NMR to interrupt the PD-1/PD-L1 axis: Biphenyl-benzimidazole containing compounds as novel PD-L1 inhibitors.
Arch Pharm (Weinheim)
; 357(3): e2300583, 2024 Mar.
Artigo
em Inglês
| MEDLINE | ID: mdl-38110703
2.
Isocyanides as Catalytic Electron Acceptors in the Visible Light Promoted Oxidative Formation of Benzyl and Acyl Radicals.
Chemistry
; 29(60): e202301852, 2023 Oct 26.
Artigo
em Inglês
| MEDLINE | ID: mdl-37505481
3.
Molecular View on the iRGD Peptide Binding Mechanism: Implications for Integrin Activity and Selectivity Profiles.
J Chem Inf Model
; 63(20): 6302-6315, 2023 10 23.
Artigo
em Inglês
| MEDLINE | ID: mdl-37788340
4.
Direct or Indirect ESPT Mechanism in CFP psamFP488? A Theoretical-Computational Investigation.
Int J Mol Sci
; 23(24)2022 Dec 09.
Artigo
em Inglês
| MEDLINE | ID: mdl-36555282
5.
Water-Mediated Excited State Proton Transfer of Pyranine-Acetate in Aqueous Solution: Vibrational Fingerprints from Ab Initio Molecular Dynamics.
J Phys Chem A
; 125(17): 3569-3578, 2021 May 06.
Artigo
em Inglês
| MEDLINE | ID: mdl-33900071
6.
Enriching the Arsenal of Pharmacological Tools against MICAL2.
Molecules
; 26(24)2021 Dec 11.
Artigo
em Inglês
| MEDLINE | ID: mdl-34946600
7.
Ab-initio molecular dynamics and hybrid explicit-implicit solvation model for aqueous and nonaqueous solvents: GFP chromophore in water and methanol solution as case study.
J Comput Chem
; 41(26): 2228-2239, 2020 10 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-32770577
8.
Multiresolution continuous wavelet transform for studying coupled solute-solvent vibrations via ab initio molecular dynamics.
Phys Chem Chem Phys
; 22(39): 22645-22661, 2020 Oct 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-33015693
9.
"Watching" Polaron Pair Formation from First-Principles Electron-Nuclear Dynamics.
J Phys Chem A
; 120(37): 7255-61, 2016 Sep 22.
Artigo
em Inglês
| MEDLINE | ID: mdl-27571540
10.
Absorption and emission spectral shapes of a prototype dye in water by combining classical/dynamical and quantum/static approaches.
J Phys Chem A
; 119(21): 5426-38, 2015 May 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-25699575
11.
Understanding THz and IR signals beneath time-resolved fluorescence from excited-state ab initio dynamics.
J Am Chem Soc
; 136(42): 14866-74, 2014 Oct 22.
Artigo
em Inglês
| MEDLINE | ID: mdl-25243826
12.
Development and Nanoparticle-Mediated Delivery of Novel MDM2/MDM4 Heterodimer Peptide Inhibitors to Enhance 5-Fluorouracil Nucleolar Stress in Colorectal Cancer Cells.
J Med Chem
; 67(3): 1812-1824, 2024 Feb 08.
Artigo
em Inglês
| MEDLINE | ID: mdl-38285632
13.
Paper-based electrochemical device for early detection of integrin αvß6 expressing tumors.
Commun Chem
; 7(1): 60, 2024 Mar 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-38514757
14.
Bacterial lipids drive compartmentalization on the nanoscale.
Nanoscale
; 15(20): 8988-8995, 2023 May 25.
Artigo
em Inglês
| MEDLINE | ID: mdl-37144495
15.
Theoretical and experimental studies on the interaction of biphenyl ligands with human and murine PD-L1: Up-to-date clues for drug design.
Comput Struct Biotechnol J
; 21: 3355-3368, 2023.
Artigo
em Inglês
| MEDLINE | ID: mdl-37384351
16.
HuR modulation counteracts lipopolysaccharide response in murine macrophages.
Dis Model Mech
; 16(3)2023 03 01.
Artigo
em Inglês
| MEDLINE | ID: mdl-36912171
17.
Structural Origin and Vibrational Fingerprints of the Ultrafast Excited State Proton Transfer of the Pyranine-Acetate Complex in Aqueous Solution.
J Phys Chem B
; 125(36): 10273-10281, 2021 09 16.
Artigo
em Inglês
| MEDLINE | ID: mdl-34472354
18.
Efficient Hybrid Particle-Field Coarse-Grained Model of Polymer Filler Interactions: Multiscale Hierarchical Structure of Carbon Black Particles in Contact with Polyethylene.
J Chem Theory Comput
; 17(3): 1755-1770, 2021 Mar 09.
Artigo
em Inglês
| MEDLINE | ID: mdl-33577311
19.
Interfering with the Tumor-Immune Interface: Making Way for Triazine-Based Small Molecules as Novel PD-L1 Inhibitors.
J Med Chem
; 64(21): 16020-16045, 2021 11 11.
Artigo
em Inglês
| MEDLINE | ID: mdl-34670084
20.
Time-Resolved Vibrational Analysis of Excited State Ab Initio Molecular Dynamics to Understand Photorelaxation: The Case of the Pyranine Photoacid in Aqueous Solution.
J Chem Theory Comput
; 16(10): 6007-6013, 2020 Oct 13.
Artigo
em Inglês
| MEDLINE | ID: mdl-32955870