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1 |
Material Type: Tese de Doutorado
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Flexibilidade conformacional do domínio catalítico da fosfatase Cdc25BSayegh, Raphael Santa RosaBiblioteca Digital de Teses e Dissertações da USP; Universidade de São Paulo; Instituto de Química 2016-03-14Acesso online. A biblioteca também possui exemplares impressos. |
2 |
Material Type: Artigo
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Investigation of backbone dynamics and local geometry of bio-molecules using calculated NMR chemical shifts and anisotropiesSternberg, Ulrich ; Witter, RaikerJournal of biomolecular NMR, 2019-12, Vol.73 (12), p.727-741 [Periódico revisado por pares]Dordrecht: Springer NetherlandsTexto completo disponível |
3 |
Material Type: Artigo
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Simulation of oriented NMR spectra: Combining molecular dynamics and chemical shift tensor calculationsSternberg, Ulrich ; Witter, RaikerMagnetic resonance in chemistry, 2024-03, Vol.62 (3), p.125-144 [Periódico revisado por pares]England: Wiley Subscription Services, IncTexto completo disponível |
4 |
Material Type: Artigo
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Spectroscopic characterization, host-guest charge transfer, Hirshfeld surfaces, AIM-RDG and ELF study of adsorption and chemical sensing of heavy metals with new derivative of Calix [4]quinone: A DFT-D3 computationGassoumi, B. ; Mehri, A. ; Hammami, H. ; Castro, M.E. ; Karayel, A. ; Özkınalı, S. ; Melendez, F.J. ; Nouar, L. ; Madi, F. ; Ghalla, H. ; Chaabane, R. Ben ; Ben Ouada, H.Materials chemistry and physics, 2022-02, Vol.278, p.125555, Article 125555 [Periódico revisado por pares]Lausanne: Elsevier B.VTexto completo disponível |
5 |
Material Type: Artigo
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Structural Studies of Monounsaturated and ω-3 Polyunsaturated Free Fatty Acids in Solution with the Combined Use οf NMR and DFT Calculations—Comparison with the Liquid StateVenianakis, Themistoklis ; Siskos, Michael G. ; Papamokos, George ; Gerothanassis, Ioannis P.Molecules (Basel, Switzerland), 2023-08, Vol.28 (16), p.6144 [Periódico revisado por pares]Basel: MDPI AGTexto completo disponível |
6 |
Material Type: Artigo
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Use of 13C-NMR Chemical Shifts; Application of Principal Component Analysis for Categorizing Structurally Similar Methoxyflavones and Correlation Analysis between Chemical Shifts and CytotoxicitySuzuki, Ryuichiro ; Uesawa, Yoshihiro ; Okada, Yoshihito ; Horikawa, Takumi ; Okabe, Yui ; Aburada, Masaki ; Takahashi, Kunio ; Kinoshita, KaoruChemical and Pharmaceutical Bulletin, 2021/02/01, Vol.69(2), pp.199-202 [Periódico revisado por pares]Tokyo: The Pharmaceutical Society of JapanTexto completo disponível |
7 |
Material Type: Artigo
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I-PINE web server: an integrative probabilistic NMR assignment system for proteinsLee, Woonghee ; Bahrami, Arash ; Dashti, Hesam T. ; Eghbalnia, Hamid R. ; Tonelli, Marco ; Westler, William M. ; Markley, John L.Journal of biomolecular NMR, 2019-05, Vol.73 (5), p.213-222 [Periódico revisado por pares]Dordrecht: Springer NetherlandsTexto completo disponível |
8 |
Material Type: Artigo
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Benchmark calculations of proton affinity and gas‐phase basicity using multilevel (G4 and G3B3), B3LYP and MP2 computational methods of para‐substituted benzaldehyde compoundsSafi, Zaki S. ; Wazzan, NuhaJournal of computational chemistry, 2021-06, Vol.42 (16), p.1106-1117 [Periódico revisado por pares]Hoboken, USA: John Wiley & Sons, IncTexto completo disponível |
9 |
Material Type: Artigo
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Relation between brown adipose tissue and measures of obesity and metabolic dysfunction in patients with cardiovascular diseaseFranssens, Bas T. ; Hoogduin, Hans ; Leiner, Tim ; Graaf, Yolanda ; Visseren, Frank L.J.Journal of magnetic resonance imaging, 2017-08, Vol.46 (2), p.497-504 [Periódico revisado por pares]United States: Wiley Subscription Services, IncTexto completo disponível |
10 |
Material Type: Artigo
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Estimation of anisotropic parameters in liquid crystals using a constant time NMR methodR. V. S., Kumar ; Reddy, M. Srinivasa ; Arukula, Ravi ; Vijayakumar, Y.Molecular Crystals and Liquid Crystals, 2022-03, Vol.736 (1), p.1-8 [Periódico revisado por pares]Philadelphia: Taylor & FrancisTexto completo disponível |