Author Archives: Dani

Víctor Guallar seminar hosted by the CBBL

Posted by 25 de March de 2011

QM and MM methods: Obtaining an atomic and electronic view of nature”, by Víctor Guallar, Friday April 1
Víctor Guallar, ICREA-Barcelona Supercomputing Center, will give a talk entitled “QM and MM methods: Obtaining an atomic and electronic view of nature” on Friday April 1 at 11:00h at the seminar room 473.10– PRBB. This talk is part of the Structural Biology Seminars.

Friday, April 1st 2011; 11:00-12:00
Room 473 (PRBB – 4th Floor)

We will present our recent method development to map electronic and atomic coordinates for complex biological processes. 1) The atomic detailed mechanism of long range conformational changes remains a great challenge. Many biologically relevant processes, involving large domain motions or quaternary rearrangement, occur in the millisecond time scale, out of the reach of Molecular Dynamic techniques. PELE (Protein Energy Landscape Exploration), combines protein structure prediction techniques with a metropolis algorithm and is capable of fast mapping the slow motion energy landscape. 2) Electron transfer is one of the simplest but crucial reactions in biochemistry present in almost. Mixed quantum mechanics molecular mechanics methods (QMMM) offer a valuable computational tool for understanding the electron transfer pathway in protein-substrate and protein-protein complexes. By selectively turning on/off different residues in the quantum region, we have developed a novel approach capable of obtaining the electron pathway for short and large range interactions.

Short CV

Past: PhD 1999 Autonomous University of Barcelona August 2000-August 2003, Postdoctoral Researcher, Columbia University Chemistry Department, New York City, NY (USA) August 2003- July 2006: Assistant Professor, Washington University in St. Louis, School of Medicine, Biochemistry & Molecular Biophysics (USA) Current: ICREA Professor, Life Science Department at the Barcelona Supercomputing Center and Adjunct Professor at Washington University in St. Louis (USA) Advice editor for Biophysical Chemistry, Elsevier Group.

Isabel Usón seminar hosted by the CBBL

Posted by 23 de March de 2011

Conference hosted by the CBBL:

Isabel Usón
Molecular Biology Institute of Barcelona (IBMB)

“Computational methods to solve the crystallographic phase problem”

Friday, March 25th 2011; 11:00-12:00
Seminar Xipre (PRBB) – 1st Floor, room 173.06

Given the phase problem, determining an initial model from the diffraction data (phasing) is a bottleneck in crystallography. Ab Initio phasing of macromolecular structures with no heavy atoms has been limited to cases with up to around 1000 atoms in the asymmetric unit, diffracting to atomic resolution. Both the size and resolution barriers have been overcome in the case of several previously unknown structures. Proteins with a few thousand atoms, diffracting to 2Å have been solved through a combination of location of model fragments such as poly-alanine alpha-helices with the program PHASER and density modification with the program SHELXE. Given the difficulties in discriminating correctly positioned fragments, the method has to test many putative groups of fragments in parallel, thus calculations are performed in a grid. The method has been called after the Italian painter Arcimboldo, who used to compose portraits out of fruits and vegetables. In the case of our program, most collections of fragments remain a “still-life”, but some are correct enough for density modification to reveal the protein’s portrait. The same methodology can be used to build a protein out of shredded fragments from a low homology or NMR model where conventional molecular replacement has failed.

Short CV

Chemistry degree in 1987, University of Zaragoza, Dr. Rer. Nat. University of Zaragoza in 1992, Product Research Scientist at the European Research Center in Brussels with Procter & Gamble for 15 months. Moved for a HCM postdoc at the University of Göttingen (Germany) and stayed for an Habilitation (German Higher Doctorate) at (1996-2001) with Prof. Sheldrick, and as C2 leading an independent research group. Moved to Barcelona in September 2003 joining the IBMB-CSIC as ICREA Research Professor.

ten simple rules…

Posted by 26 de January de 2011

In a series of interesting views on how to make our accomplishments visible to other researchers and to produce impact in general with our research activities, Phillip E. Bourne has released a new article, this time on “Ten Simple Rules for Getting Ahead as a Computational Biologist in Academia”. In his new article, Bourne points to obvious (a posteriori) rules that may be important to be considered for a position. Such type of ideas, which are alike the ideas one can obtain from, let’s say, a course on business plan writing, have become more and more relevant in a world that is continuously changing and where your name is practically nothing in the middle of such an amount of competing names bearing similar or most of the times better quality, knowledge or perspectives.

At the end of the paper, Bourne emphasizes what is more important to me: sell yourself, but do not OVERsell yourself. In research we can find too many examples of people pushing sometimes too much the boundaries of what is their real knowledge (however good this may be) into the world of easy media and overacting. The problem is that not so careful referees (either of an academic article or a press release) become too impressed with the flashes (or having met this guy in that particular conference) and forget about addressing the actual quality of the information being released.

Ascidea is awarded in the VALORTEC contest

Posted by 19 de January de 2011

A new business project, Ascidea, that includes members of the CBBL has been awarded as one of the selected projects to be helped being developed during the 1st VALORTEC contest from the Generalitat de Catalunya ACC10 initiative for technology transfer.
More details soon.

VPH-MIP, towards a new European training on multiscale simulations

Posted by 18 de January de 2011

From the site itself:

“This newly funded project under the Lifelong Learning Programme, Curriculum Development started in October 2010.

Currently there is no formal VPH-specific training in Europe. Some MSc programmes in related areas partially address this challenge, but none focuses on the essential characteristics of the discipline, such as heterogeneous data fusion, multi-scale and multi-physics modelling of physiopathology, and simulation of complex clinical work-flows. VPH-MIP will address this deficiency by developing a framework for VPH graduate programmes.

In a multi-disciplinary field such as the VPH, it is essential that students have a solid scientific grounding. The curriculum envisaged, will be tailored to VPH needs, but will be founded in relevant, and successful, pre-existing programmes at partner institutions. Novel VPH-specific modules covering core topics will be developed for use in all participating institutions and delivered through intensive use of ICT technologies, facilitating cultural and language adaptations. In addition, mobility between institutions, facilitated by ERASMUS exchange, will be encouraged enabling students to complement training provided by their primary institution by undertaking selected specialist modules at a second institution. In the longer term, joint or double awards are envisaged.”

The MSc on Bioinformatics for Health Sciences is one of the masters chosen to integrate the VPH-MIP initiative.

BioGenIn: getting bioinformatics students working together

Posted by 15 de December de 2010

I learned from Lorena Pantano about the BioGenIn site, a meeting point for bioinformatics students at several levels. Great initiative, worth taking into account if you are a student in the field in Spain. But I better leave the description to them:

We are a national group working to organize Bioinformatics students in Spain with an aim to foster collaborations between students and also create an active network for spreading information about
developments and opportunities in Bioinformatics
We consist of two groups:

  1. Regional student group – Spain, a satellite group of the ISCB-Student Council
  2. EBIN, national society of bioinformatics students (registered under the Spanish ministry)

Can you become a member? Yes if you are:

  • Undergraduate student
  • Master student
  • PhD student
  • Early post-doc

And here is the flier you may feel free to distribute: BioGenIn

2nd VPH study group, Barcelona, October 4-8th 2010

Posted by 15 de December de 2010

Excerpt from the upcoming VPH NoE newsletter

A central training activity in WP4 of the VPH NoE is the organization of a series of study groups (SGs) to disseminate the philosophy, the theory and the practical implementations beyond the VPH initiative. After a first SG in Nottingham in July 2009, Barcelona hosted the second of such events in the outstanding premises of the Parc de Recerca Biomèdica de Barcelona (PRBB), a centre that includes several institutions devoted to different aspects of biomedical research, including researchers in two of the general members of the VPH NoE: UPF and IMIM-Hospital del Mar. The SG consisted of five days of highly interactive activities. During the first day, the format of a workshop was used to introduce the participants to the main theme of the SG: multiscale simulations in biomedicine. The approach taken this year was to deal with a generic theme, as it paved the way to discuss basic and applied aspects of the research design from different perspectives: concept of a (multiscale) model, mathematical foundation, physical principles, computational details and, finally, problem-based analysis. To exemplify the meaning of the multiscale approach, three use cases were proposed in the areas of 1) mechanobiology and biomechanics of aneurism evolution, 2) lung mechanics, and 3) drug induced ion-channel blocking in cardiomiocytes and its effect in arrhytmogenesis. The workshop included presentations by Peter Kohl (U Oxford), Kevin Burrage (U Oxford and U Queensland), Alfons Hoekstra (U Amsterdam), Gustavo Deco (UPF), Paul Watton (U Oxford), Blanca Rodríguez (U Oxford) and Bertran Maury (U Paris Sud). After this first day, the participants were distributed in several work groups to discuss possible pipelines for the multiscale description of the suggested questions. For three days, the work groups divided their time between internal discussions and attendance to tutorials on several VPH toolkit related topics. These included tutorials on distributed computing in Europe by Stefan Zasada (UCL), standards for model sharing in systems biology by Jonathan Cooper (U Oxford), an introduction to the VPH toolkit by Keith McCormack (U Sheffield) and Yves Martelli (UPF), and the use of the online research network Activ8 by James Dalton and Albert Mascarell (UPF and O2HLink, inc.). On the last day of the SG, each group gave a short presentation of their conclusions in an informal workshop, sharing the final conclusion that the objective of the SG was achieved: coming back home with more open questions and exciting ideas than clear answers.
The workshop was a success in realizing that good research is often based on simple ideas and hypothesis, even though we often work on complex experimental designs. Clearly, ingenuity and curiosity are pre-requisites for creativity. Computer simulations and, in particular, the work of researchers in the VPH community (understood in a sense that outsources the VPH NoE or the VPH initiative themselves), can not only support other research fields in achieving their goals but also, and this is our central motivation, they can generate scientific results as any other technique may do.