Detalhe da pesquisa
1.
Photoswitchable Molecular Units with Tunable Nonlinear Optical Activity: A Theoretical Investigation.
Molecules
; 28(15)2023 Jul 26.
Artigo
em Inglês
| MEDLINE | ID: mdl-37570617
2.
Tailoring Colors by O Annulation of Polycyclic Aromatic Hydrocarbons.
Chemistry
; 23(10): 2363-2378, 2017 Feb 16.
Artigo
em Inglês
| MEDLINE | ID: mdl-27897357
3.
Reverse Micelles As Antioxidant Carriers: An Experimental and Molecular Dynamics Study.
Langmuir
; 33(20): 5077-5085, 2017 05 23.
Artigo
em Inglês
| MEDLINE | ID: mdl-28481539
4.
Compilation of Data and Modelling of Nanoparticle Interactions and Toxicity in the NanoPUZZLES Project.
Adv Exp Med Biol
; 947: 303-324, 2017.
Artigo
em Inglês
| MEDLINE | ID: mdl-28168672
5.
Development of a potent 2-oxoamide inhibitor of secreted phospholipase A2 guided by molecular docking calculations and molecular dynamics simulations.
Bioorg Med Chem
; 24(8): 1683-95, 2016 Apr 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-26970660
6.
A Computational Study of the Interaction and Polarization Effects of Complexes Involving Molecular Graphene and C60 or a Nucleobases.
J Phys Chem A
; 120(2): 284-98, 2016 Jan 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-26690053
7.
Biological and computational evaluation of resveratrol inhibitors against Alzheimer's disease.
J Enzyme Inhib Med Chem
; 31(1): 67-77, 2016.
Artigo
em Inglês
| MEDLINE | ID: mdl-26147348
8.
Investigation of the interactions of silibinin with 2-hydroxypropyl-ß-cyclodextrin through biophysical techniques and computational methods.
Mol Pharm
; 12(3): 954-65, 2015 Mar 02.
Artigo
em Inglês
| MEDLINE | ID: mdl-25665128
9.
Stability and binding effects of silver(I) complexes at lipoxygenase-1.
J Enzyme Inhib Med Chem
; 30(4): 539-49, 2015.
Artigo
em Inglês
| MEDLINE | ID: mdl-25373502
10.
Elucidation of conformational states, dynamics, and mechanism of binding in human κ-opioid receptor complexes.
J Chem Inf Model
; 54(8): 2294-308, 2014 Aug 25.
Artigo
em Inglês
| MEDLINE | ID: mdl-25060329
11.
Comparative study of the AT1 receptor prodrug antagonist candesartan cilexetil with other sartans on the interactions with membrane bilayers.
Biochim Biophys Acta
; 1818(12): 3107-20, 2012 Dec.
Artigo
em Inglês
| MEDLINE | ID: mdl-22906712
12.
On the vibrational linear and nonlinear optical properties of compounds involving noble gas atoms: HXeOXeH, HXeOXeF, and FXeOXeF.
J Comput Chem
; 34(17): 1446-55, 2013 Jun 30.
Artigo
em Inglês
| MEDLINE | ID: mdl-23553331
13.
Performance of density functional theory in computing nonresonant vibrational (hyper)polarizabilities.
J Comput Chem
; 34(20): 1775-84, 2013 Jul 30.
Artigo
em Inglês
| MEDLINE | ID: mdl-23677638
14.
Theoretical modelling of photoswitching of hyperpolarisabilities in ruthenium complexes.
Chemistry
; 19(47): 15955-63, 2013 Nov 18.
Artigo
em Inglês
| MEDLINE | ID: mdl-24123546
15.
A contribution to the drug resistance mechanism of darunavir, amprenavir, indinavir, and saquinavir complexes with HIV-1 protease due to flap mutation I50V: a systematic MM-PBSA and thermodynamic integration study.
J Chem Inf Model
; 53(8): 2141-53, 2013 Aug 26.
Artigo
em Inglês
| MEDLINE | ID: mdl-23834142
16.
Structural and static electric response properties of highly symmetric lithiated silicon cages: theoretical predictions.
J Comput Chem
; 33(10): 1068-79, 2012 Apr 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-22410967
17.
Computational studies of darunavir into HIV-1 protease and DMPC bilayer: necessary conditions for effective binding and the role of the flaps.
J Chem Inf Model
; 52(6): 1542-58, 2012 Jun 25.
Artigo
em Inglês
| MEDLINE | ID: mdl-22587384
18.
Conformational analysis of two novel cytotoxic C2-substituted pyrrolo[2,3-f]quinolines in aqueous media, organic solvents, membrane bilayers and at the putative active site.
Bioorg Med Chem
; 20(21): 6276-84, 2012 Nov 01.
Artigo
em Inglês
| MEDLINE | ID: mdl-23040892
19.
Binding of novel fullerene inhibitors to HIV-1 protease: insight through molecular dynamics and molecular mechanics Poisson-Boltzmann surface area calculations.
J Comput Aided Mol Des
; 25(10): 959-76, 2011 Oct.
Artigo
em Inglês
| MEDLINE | ID: mdl-21969102
20.
On the stability, electronic structure, and nonlinear optical properties of HXeOXeF and FXeOXeF.
J Phys Chem A
; 115(36): 10226-36, 2011 Sep 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-21793516