22-25 September 2014 Alcalá de Henares (Madrid). Spain

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1 IV Iberian NMR Meeting VI Ibero-American NMR Meeting VII GERMN Biennial Meeting germn 2014 nd th September 2014 Alcalá de Henares (Madrid). Spain ORGANIZED BY: UNIVERSIDAD AUTONOMA

2 Welcome On behalf of the Organizing Committee it is our honor to welcome you to the VII GERMN Biennial Meeting / IV Iberian NMR Meeting / VI Iberoamerican NMR Meeting. nd th The Congress, hold at the University of Alcalá from September 2014, will be followed by a WORKSHOP entitled RECEPTOR-LIGAND INTERACTIONS BY NMR, on 25 th September. This Congress has been consolidated as a series of biennial meetings that bring together people from the NMR Specialized Group (GERMN) of the Spanish Royal Society of Chemistry (RSEQ), the Portuguese Nuclear Magnetic Resonance Network (PTNMR) and the Brazilian Associaçao de Usuários de Ressonância Magnética Nuclear (AUREMN), all of them working in the NMR field. The Biennial Meetings of GERMN-RSEQ started in 2002 in Calella de Mar (Barcelona) and since 2008 (Sevilla) have been jointly organized with the NMR Group of the Portuguese Chemical Society (SPQ) as the Iberian NMR Meeting. From 2009, the Iberian joint the Iberoamerican NMR meetings offering an international forum to discuss scientific topics and to expand the collaboration between NMR groups in the Iberoamerican community and to exchange shared experience and expertise. We are inviting you to participate. We hope that you will enjoy very much your stay, get profit of the scientific program, have time to meet old friends and to know new colleagues and have the chance to visit the beautiful and historical city of Alcalá de Henares. We are looking forward to sharing a good time at Alcalá de Henares. On behalf of the Organizing Committee, Francisco Javier Cañada, Marta Bruix, María del Carmen Fernández

3 Organizing Committees Organizing Committee Francisco Javier Cañada CIB-CSIC, Madrid, Spain Marta Bruix IQFR-CSIC, Madrid, Spain María del Carmen Fernández Alonso CIB-CSIC, Madrid, Spain Federico Gago Badenas UAH, Madrid, Spain Rosa Claramunt Vallespí UNED, Madrid, Spain Antonio Herrera Fernández UCM, Madrid, Spain Ana Poveda Cabanes UAM, Madrid, Spain Javier Pérez-Castells San Pablo CEU, Madrid, Spain Luis Mafra CICECO, UA, Aveiro, Portugal Eduardo Ribeiro Azevedo USP, Sao Paulo, Brazil Scientific Committee Óscar Millet CIC biogune, Bilbao, Spain Jesús Jiménez Barbero CIB-CSIC, Madrid, Spain Pedro M. Nieto IIQ-CSIC/US, Sevilla, Spain Teresa Blasco ITQ-CSIC/UPV, Valencia, Spain Eurico Cabrita UNL, Lisboa, Portugal Juan Félix Espinosa Lilly, S.A., Madrid, Spain José Daniel Figueroa IME, Rio de Janeiro, Brazil Francisco Javier Cañada CIB-CSIC, Madrid, Spain Marta Bruix IQFR-CSIC, Madrid, Spain Organizing Secretariat Fundación General de la Universidad de Alcalá Training and Congresses Department C/ Imagen, 1 y Alcalá de Henares, Madrid (Spain) Phone: Fax:

4 Meeting Programme Monday September 22 nd 08:30 Registration 09:30 Welcome address SESSION 1 Chairperson: Marta Bruix 09:45 Plenary Conference On the mechanism of protein adaptation to hypersaline environments Óscar Millet CIC biogune, Derio, Spain 10: PhD Thesis in NMR Awards Oral Communication (OC-00) Structure and Dynamics of complexes related to pathogenicity regulation Tiago N. Cordeiro 2013 Thesis Awardee 10:45 Invited Conference DNP Enhanced Solid-State NMR for Surfaces, Materials and Pharmaceuticals Aaron Rossini University of Lyon, Villeurbanne, France 11:15 Oral Communication (OC-01) Self-assembled trityl radical capsules. Implications for Dynamic Nuclear Polarization Ildefonso Marín-Montesinos University of Barcelona, Barcelona, Spain 11:30 COFFEE BREAK & POSTER EMPLACEMENT SESSION 2 Chairperson: María Ángeles Jiménez 12:00 Oral Communication (OC-02) Solution structure of anti-hiv lectin OAA reveals bound conformation in the absence of ligan Marta Giao Carneiro Max-Planck Institute for Biophysical Chemistry, Goettingen, Germany

5 12:15 Oral Communication (OC-03) Influence of the polarity of the Glycosaminoglycan chain on the interaction with FGF 1 Pedro M. Nieto-Mesa IIQ-CSIC/US, Sevilla, Spain 12:30 Plenary Conference Role of conformational equilibrium in membrane recognition and catalysis: Cysteine stabilized folding and thioredoxins Fabio C. L. Almeida Federal University of Rio de Janeiro, Rio de Janeiro, Brazil 13:15 LUNCH 14:30 POSTER SESSION Chairperson: Ana Poveda and María del Carmen Fernández Alonso SESSION 3 Chairperson: Francisco Javier Cañada 15:30 Invited Conference NMR to study materials of interest for Cultural Heritage Donatella Capitani Istituto di Metodologie Chimiche-CNR, Monterotondo Scalo, Italy 16:00 Plenary Conference Nondestructive Testing and Real-Time Spectroscopy with Compact NMR Bernhard Blümich RWTH Aachen University, Aachen, Germany 16:45 COFFEE BREAK & POSTER SESSION (Continued) SESSION 4 Chairperson: Eurico Cabrita 17:15 Invited Conference Deciphering the Structural Details of Carbohydrate- Protein Interactions: 3D view by NMR and Molecular Modelling Filipa Marcelo Universidade de Nova Lisboa, Caparica, Portugal 17:45 Oral Communication (OC-04) Novel insights into PTMs modulating the Estrogen Receptor-cofactor interaction Lidia Nieto Garrido Eindhoven University of Technology, Eindhoven, The Netherlands

6 SESSION 5 Chairperson: Manuel Martín Pastor 18:00 Oral Communication (OC-05) Evaluation of dendrimer dynamics and stepwise filtering of their internal layers by T 2-edited NMR Luiz F. Pinto University of Santiago de Compostela, A Coruña, Spain 18:15 BRUKER Conference NMR Reaction Monitoring Anna Codina Bruker 18:45 END OF SCIENTIFIC SESSIONS 19:00 GERMN Meeting Free Time 20:30 Welcome Cocktail GERMN-BRUKER Award BRUKER night Venue: Restaurante La Cúpula Santiago, 18 Alcalá de Henares Tuesday September 23 rd SESSION 6 Chairperson: Ignacio Alfonso 09:00 Invited Conference NMR Application to Medicinal Chemistry and Analysis of Atoms with Different Spin José Daniel Figueroa-Villar Instituto Militar de Engenharia, Rio de Janeiro, Brazil 09:30 Oral Communication (OC-06) 1 13 H and C NMR spectral study of bicyclo [n.3.1] alkanone systems. Relative configuration and conformation of the six membered ring Giorgio Giorgi Complutense University of Madrid, Madrid, Spain 09:45 Oral Communication (OC-07) NMR study of anthraquinonic lithium amides. Structural insights related with charge delocalization Pascual Oña Burgos Universidad de Almería, Almería, Spain

7 SESSION 7 Chairperson: Oscar Millet 10:00 Invited Conference Novel advanced lipoprotein test based 1 on 2D diffusion-ordered H NMR spectroscopy Xavier Correig Universitat Rovira i Virgili, Tarragona, Spain 10:30 Oral Communication (OC-08) NMR Metabonomics approach reveals low invasive markers of liver fibrosis Nieves Embade CIC biogune, Derio, Spain 10:45 Oral Communication (OC-09) Oxygen Transport in Hydrogels Determined 1 with H MRS/MRI Leoncio Garrido Instituto de Ciencia y Tecnología de Polímeros, CSIC, Madrid, Spain 11:00 COFFEE BREAK & POSTER SESSION (Continued) Coffee break offered by EURISO-TOP SESSION 8 Chairperson: Teresa Blasco 11:30 Invited Conference 1D and 2D solid-state NMR spectroscopy for a better understanding of the structure and function of soil organic matter Heike Knicker Instituto de Recursos Naturales y Agrobiología de Sevilla-CSIC, Sevilla, Spain 12:00 Oral Communication (OC-10) Ultrafast MAS solid-state NMR studies of batteries materials. Material performance and controlled atmosphere processing Juan Miguel López del Amo CIC Energigune, Miñano, Spain 12:15 Oral Communication (OC-11) Study of the Selective Catalytic Reduction of NOx with propane on Cu-zeolites by in situ solid state NMR and EPR Marta Moreno González UPV-CSIC, Valencia, Spain

8 SESSION 9 Chairperson: Carlos Geraldes 12:30 Plenary Conference NMR spectroscopy as a tool to improve bioremediation and electricity-harvesting from electrigens Carlos A. Salgueiro Universidade Nova de Lisboa, Caparica, Portugal 13:15 LUNCH 14:30 POSTER SESSION (Continued) SESSION 10 Chairperson: Teo Parella 15:30 Oral Communication (OC-12) Time-optimized NMR spectroscopy using interleaved acquisition Aldino Viegas Heinrich-Heine-University Düsseldorf, Germany 15:45 Oral Communication (OC-13) Enantiodifferentiation through Frequency-Selective 1 Pure-Shift H NMR Laura Castañar Universitat Autonoma de Barcelona, Bellaterra, Spain 16:00 Oral Communication (OC-14) 1 Incorporating indirect H dimensions into TROSY type experiments Tammo Diercks CIC biogune, Derio, Spain 16:15 AGILENT Conference Craft: a new way to process your NMR spectra and to extract frequency and amplitude information Dimitris Argyropoulos Agilent Technologies 16:45 COFFEE BREAK & POSTER SESSION 11 Chairperson: Luis Mafra 17:15 Invited Conference Computational tools for crystal structure determination using solid-state NMR Sergio Santos Universidade de Aveiro, Aveiro, Portugal

9 17:45 Plenary Conference How and when solution structures differ from solid state structures Claudio Luchinat University of Florence, Florence, Italy 18:30 POSTER AWARDS. Presented by MESTRELAB 18:45 END OF SCIENTIFIC SESSIONS Cultural visit to the old historic University of Alcalá Starting from: Facultad de Ciencias Económicas y Empresariales Universidad de Alcalá Plaza de la Victoria, 2 Alcalá de Henares 20:45 Meeting Dinner Venue: Parador de Alcalá de Henares Calle Colegios, 8 Alcalá de Henares Wednesday September 24 th SESSION 12 Chairperson: Pedro Nieto 09:00 Invited Conference An NMR approach to study co-translational protein folding and sorting getting ready for THE NASCENT CODE Paola Fucini CIC biogune, Derio, Spain 09:30 Oral Communication (OC-15) A structural journey through the mrna social network José Manuel Pérez-Cañadillas Instituto de Química-Física Rocasolano, CSIC, Madrid, Spain SESSION 13 Chairperson: Rosa Claramunt 09:45 Oral Communication (OC-16) NMR Studies on the Supramolecular Chemistry of Pseudopeptidic Cages Ignacio Alfonso IQAC-CSIC, Barcelona, Spain

10 10:00 Invited Conference Progress in the Configurational and Conformational Analysis of Small Organic Molecules Using a Combination of Residual Dipolar Couplings, 3 NOE Derived Distances and JHH Coupling Constants Roberto R. Gil Carnegie Mellon University, Pittsburgh, USA SESSION 14 Chairperson: Sonia C. Menezes 10:30 Oral Communication (OC-17) An automatic assignment approach that doesn t rely on accurate chemical shift predictions Julien Wist University of Valle, Valle, Colombia 10:45 Oral Communication (OC-18) Studying the CO -philic features on solutes 2 and solvents: An High pressure NMR approach Marta Corvo REQUIMTE, CQFB, Caparica, Portugal 11:00 Invited Conference NMR spectroscopy and Polymers: simple techniques for solving complex dynamic processes Tiago Venancio Federal University of São Carlos, São Paulo, Brazil 11:30 COFFEE BREAK SESSION 15 Chairperson: Jesús Jiménez Barbero 12:00 Invited Conference Molecular Dynamics with Orientational Constraints: A New Tool for Residual Dipolar Coupling Analysis in Flexible Small Molecules Armando Navarro-Vázquez Karlsruhe Institut of Technology, Karlsruhe, Germany 12:30 Oral Communication (OC-19) Lanthanide-chelating conjugates as tools for the structural elucidation of small molecules and the study of their recognition by receptors M. Álvaro Berbís CIB-CSIC, Madrid, Spain

11 12:45 Oral Communication (OC- 20) Gd3+ complexes conjugated to the Pittsburg compound B as potential MRI markers of beta-amyloid plaques: in vitro and in vivo studies Carlos F.G.C. Geraldes University of Coimbra, Coimbra, Portugal 13:00 Plenary Conference NMR explorations of dynamic conformations and interactions of oligosaccharides and glycoconjugates Koichi Kato National Institutes of Natural Sciences, Aichi, Japan 13:45 ORAL COMMUNICATION AWARDS Presented by JANNSEN 14:00 CLOSURE 14:15 LUNCH

12 Thursday September 25 th WORKSHOP RECEPTOR-LIGAND INTERACTIONS BY NMR 09:15 Welcome introduction Marta Bruix IQFR 09:30 NMR in Pharmaceutical Industry Juan Félix Espinosa LILLY 10:30 Protein-Ligand Interactions by NMR I Ángeles Canales UCM & CIB-CSIC 11:30 COFFEE BREAK 12:00 Protein-Ligand Interactions by NMR II Ana Ardá CIB-CSIC 13:00 LUNCH 14:30 Practical session Practical Considerations to Automate the Analysis of Protein-Ligand Screening results by NMR Manuel Pérez MESTRELAB Examples of Protein-Ligand interaction studies by NMR Francisco Javier Cañada CIB-CSIC María del Carmen Fernández CIB-CSIC 17:30 CLOSING WORKSHOP

13 General Information A. CONFERENCE VENUE The Meeting GERMN 2014 will be held in the Meeting Room of the Facultad de Ciencias Económicas y Empresariales of the Universidad de Alcalá, located within 10 minutes walking distance from the city centre and from most accommodation Map of the center of Alcalá de Henares Registration desk and Meeting Room Start of the guided visit to the old historic University of Alcalá Facultad de Ciencias Económicas y Empresariales Universidad de Alcalá Plaza de la Victoria, 2 Welcome cocktail Restaurante La Cúpula Calle Santiago, 18 Meeting dinner Parador de Alcalá de Henares Calle Colegios, 10

14 B. REGISTRATION The registration desk is located in the hall of the Facultad de Ciencias Económicas y Empresariales, Universidad de Alcalá Plaza de la Victoria, 2 It will be open during the following hours: Monday, 22 nd September. 08:30 to 13:00 and 14:30 to 18:00 h. Tuesday, 23 rd September. 08:30 to 13:00 and 14:30 to 18:30 h. Wednesday, 24 th September. 08:30 to 13:00 h. Thursday, 25 th September. 09:00 to 10:00 h. C. PRESENTATIONS Plenary Conferences. The time allotted to speakers is 40 minutes with an additional 5 minutes for discussion. Invited Conferences. The time allotted to speakers is 25 minutes with an additional 5 minutes for discussion. Oral Commnications. The time allotted to speakers is 12 minutes with an additional 3 minutes for discussion. Adhesion to the allocated speaking time is strongly recommended; session chairpersons will be urged to consider time management. Presentations are only accepted in PowerPoint or PDF formats. Please bring your presentation on a CD or a USB memory stick (do not protect it with software). For video and audio files please submit AVI, WMV and MPG files only, as a separate file. Please make sure that any required CODEC files for the videos are also submitted. You may check and edit, if necessary, your presentation during the meeting. There will be a notebook with MS PowerPoint The projection data of your presentations before and during the whole meeting will be recorded and managed centrally. Speakers should contact the Organizing Secretariat to hand in their presentations for uploading at least two hours before the beginning of the session or in the late afternoon of the day before, in case of early morning presentations. D. POSTERS Posters should remain posted from Monday to Wednesday coffee time. Presenting authors should be at their posters during the indicated presentation times. Poster board dimensions are 100 cm (40-inch) in width and 100 cm (40-inch) in height (portrait orientation).

15 E. LUNCHES AND COFFEE BREAKS Lunches and Coffee will be provided from Monday to Wednesday free of charge to registered participants. Coffee break will be held in the Cloister of the Facultad de Ciencias Económicas y Empresariales, from Monday to Wednesday, according to the Meeting programme. Lunches will be held at the Restaurant of the Facultad de Ciencias Económicas y Empresariales, from Monday to Wednesday, according to the Meeting programme. Finally, the Meeting dinner will be held in Parador de Alcalá de Henares at 20:45 on Tuesday 23 rd. A limited number of tickets for the Meeting Dinner will be available for purchase at the Registration Desk. F. INTERNET ACCESS Internet access will be available at the Room O 5 in the Facultad de Ciencias Económicas y Empresariales. Three laptops will be provided by the Meeting Organization for the registered participants. There will be WIFI free: SSID Name: congresos Password: UAlcala2014_3 G. GUIDED VISITS The guided visit to the old Universidad de Alcalá will be held on rd Tuesday, 23 September free of charge to registered participants. The visit will start at 18:45 from the front of the Facultad de Ciencias Económicas y Empresariales, Universidad de Alcalá (Main Entrance), Plaza de la Victoria, 2.

16 Facultad de Ciencias Económicas y Empresariales of the Universidad de Alcalá GROUND FLOOR Street Main Entrance Facultad de Ciencias Económicas y Empresariales of the Universidad de Alcalá Plaza de la Victoria, 2 Registration desk Access to the Cloister Access Stairs to the Meeting Room Cloister Scientific and Commercial Exhibition. Coffee break Room 0.5 Laptops: free access to Internet

17 Facultad de Ciencias Económicas y Empresariales of the Universidad de Alcalá FIRST FLOOR Meeting Room and Lunch Room Meeting Room Back Entrance Hall to access to the lunch room Access Stairs to the Meeting Room Meeting Room Main Entrance

18 SPONSORS: WITH THE COLLABORATION OF: Sección Territorial de Madrid