Detalhe da pesquisa
1.
Copper-Catalyzed One-Pot Synthesis of Thiazolidin-2-imines.
J Org Chem
; 89(11): 7727-7740, 2024 Jun 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-38725347
2.
Comparative Study of Receptor-, Receptor State-, and Membrane-Dependent Cholesterol Binding Sites in A2A and A1 Adenosine Receptors Using Coarse-Grained Molecular Dynamics Simulations.
J Chem Inf Model
; 63(3): 928-949, 2023 02 13.
Artigo
em Inglês
| MEDLINE | ID: mdl-36637988
3.
Conformational energies of reference organic molecules: benchmarking of common efficient computational methods against coupled cluster theory.
J Comput Aided Mol Des
; 37(12): 607-656, 2023 12.
Artigo
em Inglês
| MEDLINE | ID: mdl-37597063
4.
Study of SQ109 analogs binding to mycobacterium MmpL3 transporter using MD simulations and alchemical relative binding free energy calculations.
J Comput Aided Mol Des
; 37(5-6): 245-264, 2023 06.
Artigo
em Inglês
| MEDLINE | ID: mdl-37129848
5.
Investigation of Tumor Cells and Receptor-Ligand Simulation Models for the Development of PET Imaging Probes Targeting PSMA and GRPR and a Possible Crosstalk between the Two Receptors.
Mol Pharm
; 19(7): 2231-2247, 2022 07 04.
Artigo
em Inglês
| MEDLINE | ID: mdl-35467350
6.
A proof-of-concept study of the secondary structure of influenza A, B M2 and MERS- and SARS-CoV E transmembrane peptides using folding molecular dynamics simulations in a membrane mimetic solvent.
Phys Chem Chem Phys
; 24(41): 25391-25402, 2022 Oct 27.
Artigo
em Inglês
| MEDLINE | ID: mdl-36239696
7.
Rimantadine Binds to and Inhibits the Influenza A M2 Proton Channel without Enantiomeric Specificity.
Biochemistry
; 2021 Aug 03.
Artigo
em Inglês
| MEDLINE | ID: mdl-34342217
8.
Inside and Out of the Pore: Comparing Interactions and Molecular Dynamics of Influenza A M2 Viroporin Complexes in Standard Lipid Bilayers.
J Chem Inf Model
; 61(11): 5550-5568, 2021 11 22.
Artigo
em Inglês
| MEDLINE | ID: mdl-34714655
9.
PET Diagnostic Molecules Utilizing Multimeric Cyclic RGD Peptide Analogs for Imaging Integrin αvß3 Receptors.
Molecules
; 26(6)2021 Mar 22.
Artigo
em Inglês
| MEDLINE | ID: mdl-33810198
10.
X-ray Crystal Structures of the Influenza M2 Proton Channel Drug-Resistant V27A Mutant Bound to a Spiro-Adamantyl Amine Inhibitor Reveal the Mechanism of Adamantane Resistance.
Biochemistry
; 59(4): 627-634, 2020 02 04.
Artigo
em Inglês
| MEDLINE | ID: mdl-31894969
11.
The balance between side-chain and backbone-driven association in folding of the α-helical influenza A transmembrane peptide.
J Comput Chem
; 41(25): 2177-2188, 2020 09 30.
Artigo
em Inglês
| MEDLINE | ID: mdl-32735736
12.
The L46P mutant confers a novel allosteric mechanism of resistance toward the influenza A virus M2 S31N proton channel blockers.
Mol Pharmacol
; 96(2): 148-157, 2019 08.
Artigo
em Inglês
| MEDLINE | ID: mdl-31175183
13.
Host-Guest Interactions between Candesartan and Its Prodrug Candesartan Cilexetil in Complex with 2-Hydroxypropyl-ß-cyclodextrin: On the Biological Potency for Angiotensin II Antagonism.
Mol Pharm
; 16(3): 1255-1271, 2019 03 04.
Artigo
em Inglês
| MEDLINE | ID: mdl-30681344
14.
Insights to the Binding of a Selective Adenosine A3 Receptor Antagonist Using Molecular Dynamic Simulations, MM-PBSA and MM-GBSA Free Energy Calculations, and Mutagenesis.
J Chem Inf Model
; 59(12): 5183-5197, 2019 12 23.
Artigo
em Inglês
| MEDLINE | ID: mdl-31725294
15.
Effects of Cholesterol on GPCR Function: Insights from Computational and Experimental Studies.
Adv Exp Med Biol
; 1135: 89-103, 2019.
Artigo
em Inglês
| MEDLINE | ID: mdl-31098812
16.
Inhibitors of the M2 Proton Channel Engage and Disrupt Transmembrane Networks of Hydrogen-Bonded Waters.
J Am Chem Soc
; 140(45): 15219-15226, 2018 11 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-30165017
17.
Discovery of Novel Adenosine Receptor Antagonists through a Combined Structure- and Ligand-Based Approach Followed by Molecular Dynamics Investigation of Ligand Binding Mode.
J Chem Inf Model
; 58(4): 794-815, 2018 04 23.
Artigo
em Inglês
| MEDLINE | ID: mdl-29485875
18.
Correction to: Conformational energies of reference organic molecules: benchmarking of common efficient computational methods against coupled cluster theory.
J Comput Aided Mol Des
; 37(12): 657, 2023 Dec.
Artigo
em Inglês
| MEDLINE | ID: mdl-37773475
19.
Governing effects in the mechanism of the gold-catalyzed cycloisomerization of allenic hydroxylamine derivatives.
Org Biomol Chem
; 15(28): 5920-5926, 2017 Jul 19.
Artigo
em Inglês
| MEDLINE | ID: mdl-28671233
20.
Assessing the attractive/repulsive force balance in axial cyclohexane C-Hax ···Yax contacts: A combined computational analysis in monosubstituted cyclohexanes.
J Comput Chem
; 37(30): 2647-2658, 2016 11 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-27684721