Caetano EW - Search Results

1

Two Binding Geometries for Risperidone in Dopamine D3 Receptors: Insights on the Fast-Off Mechanism through Docking, Quantum Biochemistry, and Molecular Dynamics Simulations.

Zanatta G, Della Flora Nunes G, Bezerra EM, da Costa RF, Martins A, Caetano EW, Freire VN, Gottfried C. Zanatta G, et al. Among authors: caetano ew. ACS Chem Neurosci. 2016 Oct 19;7(10):1331-1347. doi: 10.1021/acschemneuro.6b00074. Epub 2016 Aug 5. ACS Chem Neurosci. 2016. PMID: 27434874

2

Explaining statin inhibition effectiveness of HMG-CoA reductase by quantum biochemistry computations.

da Costa RF, Freire VN, Bezerra EM, Cavada BS, Caetano EW, de Lima Filho JL, Albuquerque EL. da Costa RF, et al. Among authors: caetano ew. Phys Chem Chem Phys. 2012 Jan 28;14(4):1389-98. doi: 10.1039/c1cp22824b. Epub 2011 Dec 9. Phys Chem Chem Phys. 2012. PMID: 22159045

3

Antipsychotic haloperidol binding to the human dopamine D3 receptor: beyond docking through QM/MM refinement toward the design of improved schizophrenia medicines.

Zanatta G, Nunes G, Bezerra EM, da Costa RF, Martins A, Caetano EW, Freire VN, Gottfried C. Zanatta G, et al. Among authors: caetano ew. ACS Chem Neurosci. 2014 Oct 15;5(10):1041-54. doi: 10.1021/cn500111e. Epub 2014 Sep 18. ACS Chem Neurosci. 2014. PMID: 25181639

4

A quantum biochemistry investigation of willardiine partial agonism in AMPA receptors.

Lima Neto JX, Fulco UL, Albuquerque EL, Corso G, Bezerra EM, Caetano EW, da Costa RF, Freire VN. Lima Neto JX, et al. Among authors: caetano ew. Phys Chem Chem Phys. 2015 May 21;17(19):13092-103. doi: 10.1039/c4cp05630b. Phys Chem Chem Phys. 2015. PMID: 25915595

5

Inactivation of ovine cyclooxygenase-1 by bromoaspirin and aspirin: a quantum chemistry description.

Barroso-Neto IL, Marques JP, da Costa RF, Caetano EW, Cavada BS, Gottfried C, Freire VN. Barroso-Neto IL, et al. Among authors: caetano ew. J Phys Chem B. 2012 Mar 15;116(10):3270-9. doi: 10.1021/jp206397z. Epub 2012 Mar 6. J Phys Chem B. 2012. PMID: 22320344

6

Characterization of the binding interaction between atrazine and human serum albumin: Fluorescence spectroscopy, molecular dynamics and quantum biochemistry.

França VLB, Amaral JL, Martins YA, Caetano EWS, Brunaldi K, Freire VN. França VLB, et al. Among authors: caetano ews. Chem Biol Interact. 2022 Oct 1;366:110130. doi: 10.1016/j.cbi.2022.110130. Epub 2022 Aug 28. Chem Biol Interact. 2022. PMID: 36037875 Free article.

7

L-Asparagine crystals with wide gap semiconductor features: optical absorption measurements and density functional theory computations.

Zanatta G, Gottfried C, Silva AM, Caetano EW, Sales FA, Freire VN. Zanatta G, et al. Among authors: caetano ew. J Chem Phys. 2014 Mar 28;140(12):124511. doi: 10.1063/1.4869179. J Chem Phys. 2014. PMID: 24697463

8

Optical absorption of the antitrypanocidal drug benznidazole in water.

Bezerra EM, Bezerra-Neto JR, Sales FA, dos Santos RP, Martins AM, de Lima-Neto P, Caetano EW, Albuquerque EL, Freire VN. Bezerra EM, et al. Among authors: caetano ew. Molecules. 2014 Apr 2;19(4):4145-56. doi: 10.3390/molecules19044145. Molecules. 2014. PMID: 24699154 Free PMC article.

9

Vibrational Spectroscopy and Phonon-Related Properties of the L-Aspartic Acid Anhydrous Monoclinic Crystal.

Silva AM, Costa SN, Sales FA, Freire VN, Bezerra EM, Santos RP, Fulco UL, Albuquerque EL, Caetano EW. Silva AM, et al. Among authors: caetano ew. J Phys Chem A. 2015 Dec 10;119(49):11791-803. doi: 10.1021/acs.jpca.5b08784. Epub 2015 Dec 1. J Phys Chem A. 2015. PMID: 26623495

10

Anhydrous crystals of DNA bases are wide gap semiconductors.

Maia FF Jr, Freire VN, Caetano EW, Azevedo DL, Sales FA, Albuquerque EL. Maia FF Jr, et al. Among authors: caetano ew. J Chem Phys. 2011 May 7;134(17):175101. doi: 10.1063/1.3584680. J Chem Phys. 2011. PMID: 21548706

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