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1.
Accelerated Molecular Dynamics for Peptide Folding: Benchmarking Different Combinations of Force Fields and Explicit Solvent Models.
J Chem Inf Model
; 63(10): 3030-3042, 2023 05 22.
Article
in English
| MEDLINE | ID: mdl-37163419
2.
Novel Polymyxin-Inspired Peptidomimetics Targeting the SARS-CoV-2 Spike:hACE2 Interface.
Int J Mol Sci
; 24(10)2023 May 15.
Article
in English
| MEDLINE | ID: mdl-37240111
3.
In Vitro Antimalarial Activity of Inhibitors of the Human GTPase Rac1.
Antimicrob Agents Chemother
; 66(1): e0149821, 2022 01 18.
Article
in English
| MEDLINE | ID: mdl-34723630
4.
Modular synthesis of 2,4-diaminoanilines as CNS drug-like non-covalent inhibitors of asparagine endopeptidase.
Bioorg Med Chem
; 63: 116746, 2022 06 01.
Article
in English
| MEDLINE | ID: mdl-35430537
5.
Morpholino-based peptide oligomers: Synthesis and DNA binding properties.
Biochem Biophys Res Commun
; 549: 8-13, 2021 04 16.
Article
in English
| MEDLINE | ID: mdl-33652207
6.
Central residues of FSHß (89-97) peptide are not critical for FSHR binding: Implications for peptidomimetic design.
Bioorg Med Chem Lett
; 44: 128132, 2021 07 15.
Article
in English
| MEDLINE | ID: mdl-34022413
7.
In Silico Drug Repurposing for SARS-CoV-2 Main Proteinase and Spike Proteins.
J Proteome Res
; 19(11): 4637-4648, 2020 11 06.
Article
in English
| MEDLINE | ID: mdl-32893632
8.
Discovery of a d-pro-lys peptidomimetic inhibitor of MMP9: Addressing the gelatinase selectivity beyond S1' subsite.
Bioorg Med Chem Lett
; 30(20): 127467, 2020 10 15.
Article
in English
| MEDLINE | ID: mdl-32768649
9.
Rescoring Virtual Screening Results with the MM-PBSA Methods: Beware of Internal Dielectric Constants.
J Chem Inf Model
; 59(6): 2714-2728, 2019 06 24.
Article
in English
| MEDLINE | ID: mdl-31063686
10.
Identification of highly potent and selective MMP2 inhibitors addressing the S1' subsite with d-proline-based compounds.
Bioorg Med Chem
; 27(9): 1891-1902, 2019 05 01.
Article
in English
| MEDLINE | ID: mdl-30926311
11.
Tetrahydro-4 H-(pyrrolo[3,4- d]isoxazol-3-yl)methanamine: A Bicyclic Diamino Scaffold Stabilizing Parallel Turn Conformations.
J Org Chem
; 83(19): 11493-11501, 2018 10 05.
Article
in English
| MEDLINE | ID: mdl-30192540
12.
Stereodivergent synthesis of 5-aminopipecolic acids and application in the preparation of a cyclic RGD peptidomimetic as a nanomolar αVß3 integrin ligand.
Org Biomol Chem
; 16(18): 3402-3414, 2018 05 09.
Article
in English
| MEDLINE | ID: mdl-29675532
13.
Tandem Tetrahydroisoquinoline-4-carboxylic Acid/ß-Alanine as a New Construct Able To Induce a Flexible Turn.
Chemistry
; 23(45): 10822-10831, 2017 Aug 10.
Article
in English
| MEDLINE | ID: mdl-28467649
14.
Peptide modulators of Rac1/Tiam1 protein-protein interaction: An alternative approach for cardiovascular diseases.
Biopolymers
; 2017 Nov 27.
Article
in English
| MEDLINE | ID: mdl-29178143
15.
Synthesis and conformational analysis of peptides embodying 2,3-methanopipecolic acids.
Org Biomol Chem
; 15(32): 6826-6836, 2017 Aug 16.
Article
in English
| MEDLINE | ID: mdl-28782780
16.
Synthesis and Biological Evaluation of New Natural Phenolic (2E,4E,6E)-Octa-2,4,6-trienoic Esters.
Chem Biodivers
; 14(12)2017 Dec.
Article
in English
| MEDLINE | ID: mdl-28902448
17.
Improved Computation of Protein-Protein Relative Binding Energies with the Nwat-MMGBSA Method.
J Chem Inf Model
; 56(9): 1692-704, 2016 09 26.
Article
in English
| MEDLINE | ID: mdl-27500550
18.
Biocatalytic Dynamic Kinetic Resolution for the Synthesis of Atropisomeric Biaryl N-Oxide Lewis Base Catalysts.
Angew Chem Int Ed Engl
; 55(36): 10755-9, 2016 08 26.
Article
in English
| MEDLINE | ID: mdl-27504722
19.
Molecular insights into dimerization inhibition of c-Maf transcription factor.
Biochim Biophys Acta
; 1844(12): 2108-15, 2014 Dec.
Article
in English
| MEDLINE | ID: mdl-25220806
20.
1H-Azepine-2-oxo-5-amino-5-carboxylic Acid: A 310 Helix Inducer and an Effective Tool for Functionalized Gold Nanoparticles.
J Org Chem
; 80(11): 5507-16, 2015 Jun 05.
Article
in English
| MEDLINE | ID: mdl-25938852