13th NUCLEAR MAGNETIC RESONANCE USERS MEETING th MAY 2nd TO 6™, 2011 HOTEL DO FRADE, ANGRA DOS REIS, RJ, BRAZIL 4flÜ iWi r J . í M EXTENDED m ABSTRACTS BOOK Contents THE STICKY FINGERS OF INFLUENZA VISUALIZED BY MODERN SOLUTION NMR 01 Ad Bax (National Institute of Health, NIH, USA) SOLID STATE NMR METHODS FOR STUDYING FUNCTIONAL SUPRAMOLECULAR MATERIALS 02 Hans Spiess (Max Planck Institute for Polymer Research, Germany) / DYNAMIC NUCLEAR POLARIZATION NMR AT HIGH MAGNETIC FIELDS 03 WHY TWO ELECTRONS ARE BETTER THAN ONE Robert Griffin (Massachussets Institute of Technology, MIT, USA) NMR STUDIES OF THE INTERACTIONS OF SMALL GD3+ - BASED MRI CONTRAST AGENTS WITH TARGET PROTEINS 05 Carlos Geraldes (University of Coimbra, Portugal) RESIDUAL CHEMICAL SHIFT ANISOTROPY (RCSA): A TOOL FOR THE CONFIGURATIONAL ANALYSIS OF SMALL MOLECULES 06 Fernando Hallwass (Federal University of Pernambuco, Brazil) RESIDUAL DIPOLAR COUPLINGS IN ORGANIC STRUCTURE DETERMINATION 07 Christina Thiele (Technical University of Darmstadt, Germany) RECENT PROGRESS IN MAGNETIC RESONANCE TECHNIQUES FOR POROUS MEDIA RESEARCH 08 Yi-Qiao Song (Schlumberger-Doll, USA) SINGLE-SCAN MULTIDIMENSIONAL NMR AND MRI BY SPATIOTEMPORAL ENCODING: PRINCIPLES, OPPORTUNITIES AND CHALLENGES 09 Lucio Frydman (Weizmann Institute of Sciences, Israel) BIOPHYSICS OF PROTEINS AND MEMBRANES: CAN WE LEARN SOMETHING FROM THE ELECTRON SPIN? 10 Antonio José da Costa Filho (USP/Ribeirão Preto, Brazil) ADVANCES IN DOSY AND PURE SHIFT TECHNIQUES AND APPLICATIONS 11 Mathias Nilsson (University of Manchester, England, UK) NMR STUDIES OF BACTERIAL NUCLEOID ASSOCIATED PROTEINS OF THE H-NS FAMILY 12 Miquel Pons (University of Barcelona, Spain) xii ELECTRON SPIN RESONANCE SPECTROSCOPY: A RENAISSANCE 13 Jack Freed (Cornell University, USA) HIGH-RESOLUTION SOLID-STATE NMR STUDIES OF DEEP-EARTH MINERALS 14 STEPHEN WIMPERIS (UNIVERSITY OF GLASGOW, SCOTLAND, UK) HIGH PRESSURE NMR SPECTROSCOPY: EXCITED STATES OF PROTEINS AND THEIR ROLE IN PROTEIN-PROTEIN RECOGNITION 15 Hans Kalbitzer (University of Regensburg, Germany) PROBING MICELLES AND REVERSE MICELLES BY NMR 16 Anita Marsaioli (State University of Campinas, Brazil) INVISIBLE STATES IN PARAMAGNETIC COPPER PROTEINS 17 ALEJANDRO VILA (UNIVERSITY OF ROSÁRIO, ARGENTINA) ULTRAFAST 2D NMR: PRINCIPLES, RECENT DEVELOPMENTS AND NEW APPLICATIONS IN ANALYTICAL CHEMISTRY 18 Patrick Giraudeau (University of Nantes, France) PO 01 - STRUCTURE-FUNCTION CORRELATION IN HUMAN GALECTIN-4 20 P.S. Kumagai, F.H. Dyszy, M.C. Nonato, M.Dias-Baruffi, A.J. Costa-Filho PO 02 - CARBOHYDRATE-BINDING MODULES: STRUCTURE AND INTERACTION BY NMR OF THE BACILLUS SUBTILIS CELLULASE CEL5A 22 M.L.Sforça, R. Z. Navarro, J.L. Neves , F. M. Squina, R. Ruller, M. T. Murakami, A. C. M. Zeri PO 03 - SOLID-STATE 13C AND 31P NMR STUDIES OF POROUS CHARS PREPARED BY CHEMICAL AND THERMAL TREATMENT OF PEAT AND A LIGNOCELLULOSIC PRECURSOR 24 H. D. A. Honorato, J. C. C. Freitas, M. A. Schettino Jr., A. G. Cunha, F. G. Emmerich, E. V. R. de Castro. PO 04 - EFFECT OF PARAMAGNETIC IONS ON THE T2 DISTRIBUTION CURVES OF PETROLEUM 26 D. Ker, G. F. Carneiro, R. C. Silva, E. V. R. Castro, V. Lacerda Jr, L. A. Colnago, L. L. Barbosa xiii PO 05 - DETERMINATION OF OIL CONTENT IN SEEDS WITH POTENTIAL FOR BIODIESEL PRODUCTION BY LOW-FIELD NMR 28 G. F. Carneiro, A. F. Constantino, R. B. dos Santos, V. Lacerda Júnior, R. C. Silva, S. J. Greco, J. C.C. Freitas, E. V. R. de Castro PO 06 - DIFFUSIOMETRY STUDIES OF WATER AND OIL MIXTURES BY LOW-FIELD 1H NMR 30 G. F. Carneiro, V. Lacerda Júnior, R. C. Silva, L. L. Barbosa, J. C.C. Freitas, E. V. R. de Castro. PO 07 - UNEQUIVOCAL ASSIGNMENT OF THREE SYNTHETIC INTERMEDIATES OF GUAIANES AND NOR-GUAIANES: AN EXPERIMENTAL AND THEORETICAL APPROACH 32 L. R. Barbosa,Y. W. Vieira, V. Lacerda Jr., K. T. de Oliveira, R. B. dos Santos,S. J. Greco, T. J. Brocksom, E. V. R. de Castro PO 08 - ARE HYDROGEN BONDS SECONDARY INTRAMOLECULAR INTERACTIONS RESPONSIBLE FOR PHENYLALANINE CONFORMATIONAL PREFERENCES? 34 R.A. Cormanich, F.P. dos Santos, L.C. Ducati, R. Rittner PO 09 - STERIC/HYPERCONJUGATIVE EFFECTS BALANCE GOVERNS THE VALINE CONFORMATIONAL EQUILIBRIUM 36 R.A. Cormanich, F.P. dos Santos, L.C. Ducati, R. Rittner PO 10 - NMR FOR PHOSPHORUS DETERMINATION DURING DECOMPOSITION OF TYPHA ANGUSTIFOLIA 38 C.S. Oliveira, L.M. Lião, G.B. Alcântara, F. Petacci, S.S. Freitas PO 11 - 29Si and 13C NMR SPECTROSCOPY OF COMMERCIAL ALUMINA IONIC LIQUIDS 40 Naira M.S. Ruiz, Fábio L.L. Farias, Sandra S.X. Chiaro, Sonia M.C. de Menezes, Leandro Luza and Jairton Dupont PO 12 - THE INFLUENCE OF SOLVENT ON THE METHYLENE HYDROGENS 1H NMR SIGNALS FOR THE 2-PHENYLPROPYL HALOACETATES 42 R.B. Sousa, C.F. Tormena PO 13 - NMR ASSIGNMENTS OF NEOMYCIN B AND PAROMOMYCIN 44 Julyana Rosa Machado, Elizabethe Gomes Sanches, Roselêne Ribeiro Riente, Jochen Junker PO 14 - NMR ANALYSIS OF JATROPHA CURCAS EXTRACTS 46 Quézia da Silva Sant'Anna, Raquel Pantoja Rodrigues, Nicolas Carel, Jochen Junker xiv PO 15 - NMR IDENTIFICATION OF A CHALCONE AND A STILBENE FROM ROOTS OF DEGUELIA DUCKEANA A.M.G. AZEVEDO (FABACEAE) N. M. Lima, A. C. Oliveira, C.V. Nunez PO 16 - WITH NMR TOWARDS NEW DIAGNOSTIC METHODS FOR DENGUE Camilla do Nascimento Bernardo, Marcela Cristina Oliveira Nogueira, Érika Pereira de Aquino, Sina Schmidtke, Elizandes L Azeredo, Claire F Kubelka, Jochen Junker PO 17 - DISCRIMINATION OF BIODIESEL BLENDS WITH 1H NMR AND CHEMOMETRICS I.S. Flores, L.M. Lião, G.B. Alcantara, S.M. Cabral, M.R. Monteiro PO 18 - INFLUENCE OF THE SOME 1H NMR PARAMETERS ON THE ACCURACY OF MULTIVARIATED CALIBRATION MODELS - PLS I.S. Flores, L.M. Lião, G.B. Alcantara, M.R. Monteiro PO 19 - ASSESSMENT OF S180 METABOLIC PROFILING AFTER ANTITUMOR DRUGS USING HIGH-RESOLUTION MAGIC-ANGLE-SPINNING NMR SPECTROSCOPY £ B.C.B. Martinelli, G.B. Alcantara, L.M. Lião, A.L. Oliveira, E.P. Silveira-Lacerda, F.C. Pereira. 3 PO 20 - THROUGH SPACE CONTRIBUTION FOR THE JFH COUPLINGS IN SOME UNSATURATED COMPOUNDS L.C. Ducati, R.H. Contreras, C.F. Tormena PO 21 - CONFORMATIONAL STUDY OF 17-a-ETHYNYLESTRADIOL USING RDC José Adonias Alves de França; Fernando Hallwass PO 22 - PH-DEPENDENT AXIAL LIGANDS OF COPPER-SUBSTITUTED CYTOCHROME C REVISITED T.Prieto, J.F.Lima, I.L. Nantes, O.R.Nascimento, PO 23 - SYNTHESIS, PURIFICATION, CHARACTERIZATION AND NMR STRUCTURAL ELAVUATION OF DISINTEGRIN-LIKE PEPTIDES D. A. T. Pires, L. G. M. Arake, C. J. Nascimento, C. Bloch Jr PO 24 - HETEROGENEOUS CLUSTER SIZE DISTRIBUTION OF COHERENCES IN THE QUANTUM DYNAMICS OF AN INFINITE SPIN % NETWORK C.M. Sánchez, A.K. Chattah, R.H. Acosta, P.R. Levstein PO 25 - QUANTIFICATION OF LIPIDS COMPOSITION IN COMMON BEANS THROUGH 1H HR-MAS NMR SPECTROSCOPY E.G. Alves Filho; L.M.A. Silva; G.B. Alcantara; P.Z. Bassinello; L.M Lião xv PO 26 - EVALUATION OF NEW INHIBITORS OF ACETYLCHOLINESTERASE BY NMR: 1 -METHYLPYRIDINE-2-HYDRAZONE AND 1-METHYLPYRIDINE-2-GUANYL HYDRAZONE 70 E. C. Petronilho, N. G. de Castro, A. C. Pinto, J. D. Figueroa-Viliar PO 27 - CONFORMATIONAL EFFECT STUDY OF NEW TRANQUILIZERS BY NMR AND MOLECULAR MODELING 72 A. A. Vieira and J. D. Figueroa-Viliar PO 28 - FIRST IMPLEMENTATION OF ULTRAFAST 2D NMR IN THE SOUTHERN HEMISPHERE 74 L.H.K. Queiroz Jr., A.G. Ferreira, P. Giraudeau, D.P.K. Queiroz PO 29 - APPLICATION OF MODIFIED CONTINUOUS WAVE FREE PRECESSION METHOD FOR WATER SUPPRESSION IN 2D EXPERIMENTS 76 C. J. Duarte, L. A. Colnago, T. Venâncio PO 30 - NMR STRUCTURAL STUDIES OF A NOVEL OCELLATIN P1 ISOFORM ISOLATED FROM THE SKIN SECRETION OF LEPTODACTYLUS LABYRINTHICUS 78 Eliane S. Fernandes, Carolina O. Matos, Cesar A. Prías-Márquez, Eduardo M. Cilli, Osmindo R. Pires Júnior, Wagner Fontes, Mariana S. Castro, Luciano M. Lião, Aline L. Oliveira PO 31 - NMR CHARACTERIZATION OF A NEW POLYCYCLIC PHENAZINE FROM 1,4-NAPHTHOQUINONE 80 J. D. de Souza Filho, E. N. da Silva Júnior, M. J. da Silva, M. C. F. R. Pinto, C. A. de Simone, J. G. Soares, J. R. M. Reys, W. T. A. Harrison, Carlos E. M. Carvalho, M. O. F. Goulart and Antonio V. Pinto PO 32 - NMR STUDIES ON A D-GLUCOSAMINE DERIVED MACROCYCLE 82 J. D. de Souza Filho, R. J. Alves and M. C. Pires PO 33 - UNDERSTANDING ENZYME PROMISCUITY AND REVERSE MICELLAR SYSTEM BY 1H NMR 84 B.Z. Costa, A.J. Marsaioli PO 34 - NMR STRUCTURAL STUDIES OF PHYLLOSEPTIN-2 PEPTIDE AT DIFFERENT PH VALUES 86 Naira de Oliveira Torres, Rodrigo Moreira Verly, Dorila Piló-Veloso, Jarbas Magalhães Resende. PO 35 - USE OF FILTER DIAGONALIZATION METHOD TO PROCESS 13C NMR STEADY STATE FREE PRECESSION SIGNAL OBTAINED DURING IN SITU ELETROCHEMICAL REACTION 88 L.M.S. Nunes, T.B. Moraes, C. J. Magon, L.A. Colnago PO 36 - USE OF FILTER DIAGONALIZATION METHOD TO SUPPRESS BROAD LINE IN 1H NMR SPECTRUM OF BREAST CANCER CELLS 90 R.M.Maria,T.B.Moraes,C.J. Magon,W.F.AItei,A. D.Andricopulo.L.A.Colnago PO 37 - THE APPLICATION OF SOLID STATE NMR TO EVALUATE THE QUALITY OF COMMERCIAL DRUGS 92 L.A.M. Magalhães, A.G. Ferreira, J. Ellena, T. Venâncio PO 38 - INTERNAL GRADIENT MAPPING WITH DISTANT DIPOLAR FIELD CONTRAST 94 E.V. Silletta, M.B. Franzoni, R.H. Acosta PO 39 - PENDANT CHAIN DYNAMICS IN MODEL PDMS NETWORKS PROBED BY SPIN DIFFUSION EXPERIMENTS 96 R.H. Acosta, M.B. Franzoni, M.A. Villar, E.M. Vallés, D.A. Vega, G.A. Monti PO 40 - MULTINUCLEAR SOLID STATE NMR INVESTIGATION OF TWO POLYMORPHIC FORMS OF CIPROFLOXACIN-SACCHARINATE 98 Y. Garro Linck, A. K. Chattah, R. Graf, C. B. Romanuk, M. E. Olivera, R. H. Manzo, G. A. Monti, H. W. Spiess PO 41 - SSNMR AND DIELECTRIC STUDY OF VULCANIZED POLYBUTADIENE RUBBER 100 A.L.