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Seminars, events & talks

Monday, 3rd June, 2013

Computational Biophysics

Conference of the Russian Biophysical society

3-7 June 2013, Moscow, Russia.

Speaker: Gianni de Fabritiis

Thursday, 30th May, 2013, 11:00

Evolutionary Genomics

The isoform selection problem in genome-wide studies and its impact in alignment quality and positive selection

Speaker: Jose Luis Villanueva - Evolutionary Genomics (GRIB)

Room Aula (473.10)

Thursday, 16th May, 2013, 11:00

Evolutionary Genomics

Active intragenic enhancers and their effect in alternative transcription initiation

Speaker: Juan González-Vallinas, Evolutionary Genomics group, GRIB (IMIM-UPF)

Room Aula (473.10)

Monday, 8th April, 2013

Computational Biophysics

Conference of the american chemical society

8-11 April 2013 New Orleans,USA.

Speaker: Gianni de Fabritiis

Monday, 25th March, 2013

Computational Biophysics

Biomolecular Simulation 2013

25-27 March 2013, Nottingham, UK.

Speaker: Gianni de Fabritiis

Thursday, 21th March, 2013, 11:00-12:00

GPCR drug discovery

High-resolution mapping of trans-acting associations in eQTL networks

Speaker: Inma Tur

Room Room Aula (473.10 - 4th floor)

Friday, 15th March, 2013, 12.00-13.00

Computational Biophysics

Using docking and molecular dynamics to design drugs

We have discovered by high-throughput fragment-based docking several novel chemotypes of potent (single-digit nanomolar) and selective tyrosine kinase inhibitors [1-4].  Explicit solvent molecular dynamics has played an important role for the in silico validation of binding modes and  the selection of compounds for testing in vitro.  Definitive validation of the binding mode has been obtained by X-ray crystallography in our group [1,2].  The most advanced of our tyrosine kinase inhibitors are active on a subset of the NCI 60 cancer cell lines.  Furthermore, some of our  inhibitors have shown good pharmacokinetic properties in mice (including oral bioavailability) and are being currently selected for testing in tumor xenograft models.

[1] K. Lafleur et al. Structure-based Optimization of Inhibitors of the Tyrosine Kinase EphB4. Part 2: Cellular Potency Improvement and Binding Mode Validation by X-ray Crystallography. J. Med. Chem. 56, 84, 2013.

[2] H. Zhao, J. Dong, K. Lafleur, C. Nevado, and A. Caflisch.
Discovery of a novel chemotype of tyrosine kinase inhibitors by fragment-based docking and molecular dynamics. ACS Med. Chem. Lett. 3, 834, 2012.

[3] H. Zhao, D. Huang, and A. Caflisch. Discovery of tyrosine kinase inhibitors by docking into an inactive kinase conformation generated by molecular dynamics. ChemMedChem 7, 1983, 2012.

[4] K. Lafleur et al. Structure-based optimization of potent and selective inhibitors of the tyrosine kinase erythropoietin producing human hepatocellular carcinoma receptor B4 (EphB4).
J. Med. Chem. 52, 6433, 2009.

Speaker: Amedeo Caflisch, Computational Structural Biology, University of Zurich, Switzerland.

Room Seminar room 473.10

Thursday, 7th March, 2013, 11:00

GPCR drug discovery

Unraveling the mechanisms of tumorigenesis

Speaker: Abel Gonzalez-Perez & David Tamborero - Biomedical Genomics, GRIB-UPF

Room Aula (473.10)

Thursday, 28th February, 2013, 11.00-12.00

Evolutionary Genomics

How orphan genes, novel domains and protein modularity help set the stage for genomic novelties and developmental shifts

Over the past years it became clear that many "novel" genes are indeed truly novel since they have not arisen in the wake of gene or whole genome duplications.

I will discuss the mechanisms of novel gene emergence across different taxa. I will also concentrate on the role which gene rearrangements play for the emergence of novel proteins with altered functions that may cause functional shifts and trigger developmental innovations.

Most shockingly, thousands of domain are completely lost along every lineage over several millions of years but only some tens of domains are newly formed. However, these novel domains seem to have a high adaptive value as they rapidly multiply in genomes and seem to confer a high fitness gains since they are mostly related to biotic and abiotic stress responses.

Speaker: Erich Bornberg-Bauer, Molecular Evolution and Bioinformatics Inst., University Muenster, Germany

Room Aula Room CRG (473.10)

Monday, 4th February, 2013

Computational Biophysics

Fragment based drug discovery by simulation

CDDD - Computationally Driven Drug Discovery, Istituto Italiano di Tecnologia (IIT), Geneve (Italy) 4-6 February 2013

Speaker: Gianni de Fabritiis

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