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In its 85-year story, the mission of our institute has been to carry out excellence research in fundamental and applied physical chemistry, contributing to the scientific training of several generations of researchers at the highest level. Our vision is to be an international reference in multidisciplinary research focused on the resolution of the present challenges of our society in the fields of health, biotechnology, new materials, and environment.


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pbp2a complexThe mechanism of the β-lactam antibacterials is the functionally irreversible acylation of the enzymes that catalyze the cross-linking steps in the biosynthesis of their peptidoglycan cell wall. The Gram-positive pathogen Staphylococcus aureus uses one primary resistance mechanism based on an enzyme, called penicillin-binding protein 2a (PBP2a), which is involved in this biosynthetic pathway being able to discriminate effectively against the β-lactam antibiotics as potential inhibitors, and in favor of the peptidoglycan substrate. The basis for this discrimination is an allosteric site, distal from the active site, that when properly occupied concomitantly opens the gatekeeper residues within the active site and realigns the conformation of key residues to permit catalysis. Throughout a combination of different techniques (X-ray crystallography and computational analysis by molecular dynamics and quantum mechanics), our results provide critical information about the regulation mechanism of PBP2a, a key protein in the primary resistance mechanism against antibiotics, giving us detailed information about the structural basis of communication between the allosteric and catalytic sites. Furthermore, this study reveals how β-lactam antibiotics mimicry the peptidoglycan substrates, as foundational to the mechanistic understanding of emerging PBP2a resistance mutations. This is part of a collaborative effort between the IQFR and the Univ. of Notre Dame (Indiana, USA).

Mahasenan, K.; Molina, R.; Bouley, R.; Batuecas, M.; Fisher, J.; Hermoso, J.A.; Chang, M. and Mobashery*, S. “Conformational dynamics in penicillin-binding protein 2a of methicillin-resistant Staphylococcus aureus, allosteric communication network and enablement of catalysis”. J. Am. Chem. Soc. (2017).
DOI: 10.1021/jacs.6b12565


Monday, February 29th 2016, Madrid

Abstract book


foto III simposio jovenes 201610:20 - 10:30 WELCOME

10:30 - 12:30 SHORT TALKS

  1. Alejandra Angela Carriles Linares · IQFR. "Structural Biology: From Protein Crystallization to Drug Design"
  2. Elsa Franco Echevarría · IQFR. "Estudios cristalográficos de una IPK de mamífero". 3rd prize.
  3. Fernando Serranía · IQFR. "Espectroscopía LP-DOAS: una técnica para la detección de especies atmosféricas en concentración sub partes por millón". 1st prize.
  4. Maria Muñiz Unamunzaga · IQFR. "Impacto de la química de halógenos en la calidad del aire de ciudades costeras"
  5. Erney Ramírez Aportela · IQFR. “FRODOCK 2.0: Fast Protein-Protein docking server”
  6. María Sebastián · U. de Zaragoza. “Comparing Two Bacterial FAD Synthetases: Little Variations yet Big Differences”
  7. Héctor Zamora Carreras · IQFR. “Investigating the Mechanism of Action of the Membrane-Active Peptide BP11 by Alanine Scan and 2H ssNMR”. 2nd prize.
  8. Sandra Ruiz Gómez · U. Complutense de Madrid. “Desarrollo de supercondensadores de grafeno funcionalizados con óxidos metálicos para aplicaciones en energía”
  9. Aránzazu Gallego García · U. de Murcia. “Función de la proteína CdnL en las bacterias Myxococcus xanthus y Caulobacter crescentus”

12:30 - 13:30 POSTER SESSION

Additional participation of: 

  1. Manuel Alberto Iglesias Bexiga · IQFR. “Nueva familia de inhibidores de LytA, la principal autolisina de Streptococcus pneumoniae”
  2. Noemí Bustamante · IQFR. “Insights of a Novel Kind of Cell Wall Binding Domain that Cleaves the Peptidoglycan Muropeptide: The CW_7 Motif”



Orrego-et-alA new method for connecting the dynamics and function of proteins immobilized on agarose beads is demonstrated. The mobility of proteins was quantified in any location of agarose beads, at different depths (0-100 microns; 500-600 nm spatial resolution), from fluorescence anisotropy optical sections of the beads. Protein fluorescence anisotropy informs about restriction of the global rotation of the immobilized proteins onto a solid surface. A general protein mobility scale was defined, which is independent of instrumental settings and fluorescent probes. Protein mobility is very sensitive to the chemistry of immobilization, as well as to the hydrogel porous microstructure resulting from the immobilization reactions. In this way better immobilization processes may be designed, leading to more stable heterogeneous biocatalysts with interest for the biodiesel and food industries.

Orrego AH, García C, Mancheño JM, Guisán JM, Lillo MP, López-Gallego F
"Two-Photon Fluorescence Anisotropy Imaging to Elucidate the Dynamics and the Stability of Immobilized Proteins" J Phys Chem B (2016) 120, 485-491.
DOI: 10.1021/acs.jpcb.5b12385


web-enCrystallography tells us about the nature of crystals and how they show us the shape and dimensions of molecules, hormones, nucleic acids, enzymes, proteins..., what their properties are and how they work in a chemical reaction, in a test tube, or inside of a living being. The Department of Crystallography and Structural Biology offers an internationally recognized website for learning Crystallography:
Written in two languages (Spanish and English), this website was announced by the International Union of Crystallography ( and selected by this institution as one of the most interesting sites for learning crystallography ( It was also offered as such in the commemorative web for 2014 International Year of Crystallography (, and suggested as the educational website to learn about crystals, diffraction and crystal structure determination in the brochure ( prepared for the Crystal-Growing competition for UNESCO Associated Schools. It is also offered as one of the best learning online tools by several US universities (see for example:, As it can be seen through any of its independent visitor counters it collects over 1,500 different visitors a day, distributed by all countries, but especially US, Europe, India and Latin America.


Last December 2015 died in Madrid Prof. R. Moreno, a leading specialist on historic scientific instruments, who carefully classified the documentation and restored many historic instruments exposed in our Institute and other CSIC's centers.


TerremotoUn terremoto de magnitud 5.2 en la escala Richter  ha sacudido la  tarde del 23 de Febrero de 2015 a las 17:16 horas la zona centro de la península, según ha confirmado el Instituto Geográfico Nacional. El epicentro del movimiento sísmico se ha situado a 17 Km de profundidad de la localidad albaceteña de  Ossa de Montiel.


En el Instituto de Química Física Rocasolano (IQFR) de Madrid, que dista aproximadamente 180 Km de dicha localidad, se ha sentido el terremoto, y ha quedado registrado en el experimento que se estaba realizando en el Laboratorio de RMN Manuel Rico.


En la figura se observa como la señal del experimento de RMN aparece perturbada por dicho terremoto a la hora indicada.



"Manipulación de las propiedades físicas de virus basada en la estructura"

 Dr. Mauricio G. Mateu (Centro de Biología Molecular)

Viernes 27 febrero

Sala 300, 12:00

II Simposio de Jóvenes Investigadores del IQFR
 * Sesión de Charlas Cortas     10 - 12 horas
 * Sesión de Carteles           12 - 13
 * Asamblea del Instituto       13 - 13:30
Jueves 26 de febrero en el Salón de Actos

¿Para qué sirve...? ¿...un seminario? ¿...una zeolita? ¿...un experimento? ¿...una simulación?

Vicente Sánchez Gil

Miércoles 25 de febrero

Salón de actos, 12:00

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The ability to resist the effect of a wide range of antibiotics makes methicillin-resistant Staphylococcus aureus (MRSA) a leading global human pathogen. A key determinant of resistance to -lactam antibiotics in this organism is penicillin-binding protein 2a (PBP2a), an enzyme that catalyzes the crosslinking reaction between two adjacent peptide stems during the peptidoglycan biosynthesis. In the face of the clinical challenge posed by resistant bacteria, the present needs for novel classes of antibiotics are genuine. In silico docking and screening, followed by chemical synthesis of a library of quinazolinones, led to the discovery of (E)-3-(3-carboxyphenyl)-2- (4-cyanostyryl)quinazolin-4(3H)-one as an antibiotic effective in vivo against methicillin-resistant Staphylococcus aureus (MRSA). This antibiotic impairs cell-wall biosynthesis as documented by functional and structural assays showing binding of new antibiotic to PBP2a. We document that the antibiotic also inhibits PBP1 of S. aureus, indicating a broad targeting of structurally similar PBPs by this antibiotic. This class of antibiotics holds promise in fighting MRSA infections.

Bouley, R.; Kumarasiri, M.; Peng, Z.; Otero, L.; Song, W.; Suckow, M.; Schroeder, V.; Wolter, W.; Lastochkin, E.; Antunes, N.; Pi, H.; Vakulenko, S.; Hermoso, J.; Chang, M.; Mobashery, S. Discovery of Antibiotic (E)-3-(3-Carboxyphenyl)-2-(4-cyanostyryl)quinazolin-4(3H)-one, J. Am. Chem. Soc. 2015, 137, 1738-1741.


leem and peemMagnetite is the oldest magnetic material known to mankind. With applications in catalysis and magnetic storage of information, it has been proposed for use in spintronics. However, its surface magnetic properties are still under discussion. A basic property is the magnetic moment which on the surface may differ from its volumen value. However, the magnetic moment at surfaces and interfaces is crucial for its use in devices that manipulate the spin such as spin valves.

The first research work performed uniquely by means of the only low-energy electron and photoelectron microscope in Spain, located at the Alba synchrotron Alba, ​​has just been published. The study, a collaboration between researchers from the Instituto de Química Física "Rocasolano" and the Alba synchrotron, has used the high surface sensitivity and multi-technique capabilities of the microscope to characterize the magnetic moment at the magnetite surface, finding that it is crucially affected by the local atomic structure.

Laura Martín-García, Raquel Gargallo-Caballero, Matteo Monti, Michael Foerster, José F. Marco, Lucía Aballe, and Juan de la Figuera, "Spin and orbital magnetic moment of reconstructed √2x√2R45º magnetite(001)", Phys. Rev. B (Rapid Comm) 91 (2015) 020408(R).

CSIC link.


"A Novel Structure of a Cross-Beta Spine Implicated in Amyotrophic Lateral Sclerosis"

Miguel Mompeán

Miércoles 11 de febrero

Salón de actos, 12:00

Martes 4 de marzo a las 12:00 en el aula 300

"Dynamics and phase transitions of complex fluids on porous glasses"

Miércoles 9 de abril

Salón de actos, 12:00

On Monday 17 we will have Carlos Villar, from Bruker, to give us an introduction to the use of the FTIR spectrometer Tensor-27. It will take about 3 hours, and he will bring a liquid cell and an ATR setup.


The Tensor-27 spectrometer is part of the biophysics lab of use for the IQFR members, located at room 324.



We will have a get-together to give our farewell to Isabel Cabo as manager of the Institute. It will take place at the hall in front of room 300 at 13:00-13:30. 

Jueves 20 de febrero

10:00-12:00 Charlas en el salón de actos

12:00-14:00 Exposición de pósters en el hall del Instituto

Miércoles 19 de febrero a las 12:00 en el salón de actos

“The Oldest Metal-Insulator Transition in Condensed Matter: the Verwey Transition of Magnetite, from the Bulk to the Surface”

Miércoles 12 de febrero

Salón de actos, 12:00

El Ciclo de Seminarios del IQFR arranca este miércoles. Aquí podéis consultar el programa previsto para este año: