Schrödinger Workshop

I attended the Schrödinger Workshop at CESCA (Center for Scientific and Academic Services of Catalonia).

This was the Agenda of the Workshop:

  • 09:30 – Welcome
  • 09:45 – Target structure prediction, refinement and characterization
  • 12:30 – Lunch
  • 13:30 – Virtual Screening part 1: Docking and post-docking processing
  • 15:00 – Virtual screening part 2: Cheminformatics, pharmacophore and shape-based searching
  • 17:00 – Summary
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    VHIR Seminar: Jordi Villà-Freixa

    I invited Jordi Villà-Freixa, group leader of the Computational Biochemistry and Biophysics lab (Research Unit on Biomedical Informatics, Parc de Recerca Biomèdica de Barcelona) to make a seminar at our Institute. It will take place this afternoon at General Hospital.

    Molecular simulations and biochemical kinetics modelling are among the most computing demanding problems in biomedicine. In this talk I will introduce several improvements our group has been developing in the last years, and how they have been applied to a variety of questions proposed by our fellow experimentalists. However, an increasing demand for simple and multiplatform bioinformatics and simulations methods to tackle a variety of problems in biomedicine exists. Thus, the natural move of a research group to make its software widely spread is to create web portals and web services that habilitate others to use its tools in an easy way. We will show the concept of Activ8 as an extremely simple to use and absolutely expandable platform for building computational protocols on-line. Examples of its use will range from research to training.

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    María José leave our lab

    María José is finishing her PhD studies and is going to make an stage at Paris. She leave many friends here and the farewell was very emotional. Ester Cantó has prepared an impressive comic strip as a present for María José representing the daily life at our lab.

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    CEM-Cat Seminar: Agustina García

    Agustina García presented her last work on Multiple Sclerosis at CEM-Cat Seminars.

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    LAB Seminar: Ignasi Buch

    Ignasi Buch, PhD student at the Research Unit on Biomedical Informatics (Barcelona Biomedical Research Park, PRBB) and an important collaborator on the Soluble Guanylate Cyclase project, presented his last work in our lab today. Part of the presentation has been recently accepted for publication in PNAS (Buch I, Giorgino T, De Fabritiis G. Complete reconstruction of an enzyme-inhibitor binding process by molecular dynamics simulations. Proc Natl Acad Sci U S A. 2011; 108:10184).

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    Computational hours in BSC

    On February 25th, BSC (Barcelona Supercomputing Center) has published the list of accepted activities for the 1st period of 2011. Our project TNF alpha and Sphingosine 1-phosphate transduction systems in Multiple Sclerosis received 15,000 computational hours.

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    Article in Teraflop

    The journal of the Supercomputing Centre of Catalonia Consortium (CESCA) has just published a presentation of our new line of research. You can read this brief comment in the last page of Teraflop number 110 (December 2010). Two of my projects are now running in CESCA supercomputers: TNF alpha receptor type I (the subject of the presentation in Teraflop) and Soluble Guanylate Cyclase. Altogether, CESCA has provided me until now with more than 100,000 computational hours. Impressive, isn’t it?

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    Welcome to my new site!

    Really, it was time to change my old Web site! It was created in 2004 in pure HTML. Since that date, phantastic new tools have been developed; making Web design much easier. Now, at the beginning of 2011 and a few months after the initiation of a new line of research, I decided to create a completely new site instead of editing the old one. To do this I have chosen WordPress, because it is undoubtely the best tool for an small Web site. Hope you enjoy it! And many thanks for visiting me.

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