SI2010 Computational seminar series

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Challenges in Multiscale Computational Modeling

Time 12:30 pm to 1:30 pm

Location Fung Auditorium, PFBH

Monday, Aug 2, 2010

  • 12:30 pm Overview and Logistics by Wilfred Li, Ph.D., Teri Simas
  • 12:45 pm Plenary talk by Peter W. Arzberger, Ph.D., Director, NBCR
  • 1:15 pm Group Photo Calit2 Quad in front of the Bear

Tuesday, Aug 3, 2010

  • 12:30 - 1:00 pm Poster Session

Wednesday, Aug 4, 2010

  • 12:30 - 1:00 pm Mesoscale Modeling
    Dr. Anushka Michaylova, Dept. Bioeng., UCSD
    Prof. Michael Holst, Dept. of Math., UCSD
  • 1:00 - 1:30 pm Visualization and Workflow
    Graham Johnson, Dept. Mol Bio, TSRI
    Prof. Michel Sanner, Dept. Mol Biol., TSRI

Thursday, Aug 5, 2010

  • 12:30 - 1:00 pm Computer Aided Drug Design
    Tackling receptor flexibility in computer-aided drug design: where the rubber hits the road
    Prof. Rommie Amaro, Dept. of Pharmaceutical Science, UCI
  • 1:00 - 1:30 pm Computational Heart Electrophysiology
    Multi-scale modeling, Model-Sharing, Database and Software distribution for Cardiac Electro-Mechanics using CONTINUITY
    Dr. Jazmin Aguado Sierra, Dept. Bioeng. UCSD
    Prof. Andrew McCulloch, Dept. Bioengineering, UCSD
    Abstract: Systems Biology has introduced new paradigms in science, by switching from a reductionist point of view, to a more integrative approach towards the study of systems. As researchers over the past years have produced an extraordinary wealth of knowledge on human physiology, we now aim to integrate this knowledge to decipher the intimate relationships between the different components and scales that form the delicate balance present in physiological systems. Our aim is to study the heart.
    In this talk we will provide a brief overview of the data pipeline and the modular nature of multi-scale modeling applied to Cardiac Electrophysiology and Mechanics. We will also provide an overview of the computational framework required to create anatomically accurate, patient-specific, fully coupled Cardiac models.

Friday, Aug 6, 2010

  • 12:30 - 1:00 pm Flexible and Scalable CI Framework
    Phil Papadopoulos, Ph.D., SDSC, UCSD
  • 1:00 - 1:45 pm Student presentations
    1. Allosteric sites in HIV protease: In silico discovery to crystallographic validation, Alex Perryman, TSRI (15 min)
    2. Development of a More Efficient Method for Performing MM-PBSA Analysis for AMBER 11, bBilly Miller, U. Florida, (10 min)
    3. Molecular Dynamics Study of the Archaeal Aquaporin AqpM Extends the Evidence for a New Family of Aquaporins, Raul Araya, D Lab, Chile (10 min)
    4. Computational characterization of proteasome inhibition for the knowledge-based drug design of Syringolin A derivatives, Chris Roberts, UCR (10 min)
  • 1:45 pm Closing Remarks by Peter Arzberger, Dir. NBCR.

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