Theoretical study of disubstituted pyrrolopyrimidines as focal adhesion kinase inhibitors

Autor: Daniel Augusto Barra de Oliveira, Marçal de Oliveira Neto, João B. L. Martins

Publikováno v: International Journal of Quantum Chemistry. 112:2324-2329

An in silico molecular modeling study of selected 7H-pyrrolo[2,3-d]pyrimidines with FAK inhibitory activities was performed. Rigid docking of each inhibitor at the FAK catalytic site was employed to obtain the most appropriate starting structures, fo

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::303541eb3338c8a2ecf6d878ce1a56e5
https://doi.org/10.1002/qua.23181

Pythagoras’ celestial spheres in the context of a simple model for quantization of planetary orbits☆

Autor: Marçal de Oliveira Neto

Publikováno v: Chaos, Solitons & Fractals. 30:399-406

In the present article we attempt to search for a correlation between Pythagoras and Kepler’s ideas on harmony of the celestial spheres through simple quantization procedure to describe planetary orbits in our solar system. It is reasoned that star

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::1ceb843cb85ef6420e4b55f97a1ce6ed
https://doi.org/10.1016/j.chaos.2006.01.014

Electrostatic properties in the catalytic site of papain: A possible regulatory mechanism for the reactivity of the ion pair

Autor: Marçal de Oliveira Neto, Paulo Mascarello Bisch, Laurent E. Dardenne, Araken S. Werneck

Publikováno v: Proteins: Structure, Function, and Genetics. 52:236-253

We present an analysis of the elec- trostatic properties in the catalytic site of papain (EC 3.4.22.2), an archetype enzyme of the C1 cys- teine proteinase family, and we investigate their possible role in the formation, stabilization and regulation

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a2a43ef9792ecdec4784fdad2f3073f5
https://doi.org/10.1002/prot.10368

The hypermodified Y base electrostatic contribution to the energetics of the codon-anticodon pairing in tRNAPhe

Autor: Elaine Rose Maia, Araken S. Werneck, Marçal de Oliveira Neto

Publikováno v: Journal of Molecular Structure: THEOCHEM. 427:15-23

We report ab initio results at the Hartree-Fock/6–31G level for the energetics of the codon-anticodon pairing in tRNAPhe. We have employed a molecular dynamics protocol in order to relax the studied crystallographic structure. Electrostatic potenti

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::d280710a92b408fbeceae13ea447b530
https://doi.org/10.1016/s0166-1280(97)00198-x

Quantum mechanics/molecular mechanics investigation of the ethene polymerization mechanism catalyzed by a bulky diimine-Ni(II) complex

Autor: Marçal de Oliveira Neto, Simoni M.P. Meneghetti, Mario R. Meneghetti, Daví A.C. Ferreira, Willian R. Rocha

Publikováno v: Journal of the Brazilian Chemical Society v.22 n.3 2011
Journal of the Brazilian Chemical Society
Sociedade Brasileira de Química (SBQ)
instacron:SBQ
ResearcherID
Repositório Institucional da UnB
Universidade de Brasília (UnB)
instacron:UNB
Journal of the Brazilian Chemical Society, Volume: 22, Issue: 3, Pages: 428-436, Published: MAR 2011

In this work we describe a theoretical investigation of the ethene polymerization reaction catalyzed by a bulky cationic α-diimine Ni(II) complex. We employed the combination of density functional theory (DFT) and molecular mechanics (MM), within th

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c3ae333c4c9028ddc06f74e0c1c1a317
http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532011000300004