Tools
Wednesday, 19th June, 2013
Structure-Based Drug Design conference
BIO-IT, 19-21 June 2013, Cambridge, Massachusetts, USA.
Speaker: Fabritiis De, G
Monday, 3rd June, 2013
Conference of the Russian Biophysical society
3-7 June 2013, Moscow, Russia.
Speaker: Fabritiis De, G
Thursday, 30th May, 2013, 11:00
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
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
Conference of the american chemical society
8-11 April 2013 New Orleans,USA.
Speaker: Fabritiis De, G
Monday, 25th March, 2013
Biomolecular Simulation 2013
25-27 March 2013, Nottingham, UK.
Speaker: Fabritiis De, G
Thursday, 21th March, 2013, 11:00-12:00
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
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
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
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)
