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Computational Biophysics: current
trends, needs and challenges in terms
of HPC



Mauricio Carrillo-Tripp
trippm@langebio.cinvestav.mx


Unidad LANGEBIO
Computational Biophysics: what is it?
 Bringing Physics to Life!

  • Apply the rigorous tools of physics to help uncover the
    fundamental mechanisms of life

 Theoretical & Computational Biophysics researchers have
 probed how cells do some of their fundamental tasks at the
 molecular level
Computational Biophysics: what does it
do?
• Interested in the physical mechanisms by which cellular processes
  function by combining theoretical and modeling methods, and by
  collaborating with experimental biologists.

• Detailed three-dimensional structures of cell's macromolecules,
  pinpointing the position of the thousands of component atoms.

• Those structures offer clues about how molecules act as motors,
  channels, solar cells, genetic switches, etc... All functions in life!
Computational Biophysics: how does it do
it?
• To begin explaining how a molecule functions, it is
  important to see it move!

• Researchers have created software that simulates
  cell´s macromolecules at work.

• Molecular-dynamics programs enable simulations
  using large-scale parallel machines with hundred to
  thousands of processors.

• By developing algorithms and computing
  tools that help scientists visualize the
  movement of large biological molecules.
Computational Biophysics: Trends


 • Computer simulations of the biomolecular processes in human
   cells guide better understanding of health and disease.

 • Such simulations are extremely demanding and, in fact, all too
   often still limited by technological feasibility.

 • However, new Molecular Dynamics programs enable hundred-
   million-atom simulations in atomic detail, using the full
   capabilities of supercomputers due to parallel programming
   innovations and new technologies.
Computational Biophysics: Trends

  System
     size




                       Use of GPUs




                               Time
Computational Biophysics: Trends &
highlights
2000
20K atoms




 G-proteins; Signaling, involved in numerous diseases and related
 to many targets of drugs.
Computational Biophysics: Trends &
highlights

  2001
  100K atoms




Aquaporins are channel proteins abundantly present in all life forms,
defective forms are known to cause diseases.
Computational Biophysics: Trends &
highlights

 2003
 220K atoms




Mechanosensitive channel of small conductance (MscS), protects the
cell against osmotic stress.
Computational Biophysics: Trends &
highlights

 2004
 300K atoms




    Ankyrin, protein acting as an elastic spring in hearing.
Computational Biophysics: Trends &
highlights

2005
400K atoms




Translocation of DNA through alpha-hemolysin, a membrane protein
with a narrow pore.
Computational Biophysics: Trends &
highlights
                                                      A new era in
2006                                                  computational
1M atoms                                              biology started!




Satellite tobacco mosaic virus: the capsid (a protein shell), and a
genome, consisting of either DNA or RNA.
Computational Biophysics: Trends &
highlights
2009
3M atoms




Complex between the ribosome and a protein-conducting channel
that directs proteins into and across membranes.
Computational Biophysics: Needs
   Faster
   CPUs
Computational Biophysics: Needs
 • Solid state disk (SSD) technology is a extremely fast and
   large computer memory: storage medium to view and
   analyze on the fly Gigabytes-to-Terabytes of simulation
   data at the rate of up to 4 Gigabytes per second

 • Graphics Processing Units (GPUs) are increasingly being
   used, enabling computationally demanding simulation,
   visualization and analysis tasks.

 • Faster connection between processor nodes
   and high performance I/O nodes: Ultra fast
   switched fabric communications link with
   high throughput, low latency, quality of
   service, failover and scalable (InfiniBand).
Computational Biophysics: Challenges
 New frontier of physical life sciences - how individual
 components of the cell work together:
 Simulate a complete organelle or cell??

 Engineering - by understanding the design principles
 of cellular machinery : "we are learning from nature
 how to design new bio-devices"

 Education - constructing a stronger
 bridge in Latin America - EU
 between people with expertise in
 Biology, Physics and Computing
 Sciences. Training.
HPC in Guanajuato
Computational centers (cores):

• Unidad Langebio -
  Cinvestav (600+3000)
• CIMAT Gto (200+GPU)
• Universidad de Guanajuato
  (2000)


Grid project


International Supercomputing
Conference (2012)
www.isum.mx

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Mauricio carrillo tripp

  • 1. Computational Biophysics: current trends, needs and challenges in terms of HPC Mauricio Carrillo-Tripp trippm@langebio.cinvestav.mx Unidad LANGEBIO
  • 2. Computational Biophysics: what is it? Bringing Physics to Life! • Apply the rigorous tools of physics to help uncover the fundamental mechanisms of life Theoretical & Computational Biophysics researchers have probed how cells do some of their fundamental tasks at the molecular level
  • 3. Computational Biophysics: what does it do? • Interested in the physical mechanisms by which cellular processes function by combining theoretical and modeling methods, and by collaborating with experimental biologists. • Detailed three-dimensional structures of cell's macromolecules, pinpointing the position of the thousands of component atoms. • Those structures offer clues about how molecules act as motors, channels, solar cells, genetic switches, etc... All functions in life!
  • 4. Computational Biophysics: how does it do it? • To begin explaining how a molecule functions, it is important to see it move! • Researchers have created software that simulates cell´s macromolecules at work. • Molecular-dynamics programs enable simulations using large-scale parallel machines with hundred to thousands of processors. • By developing algorithms and computing tools that help scientists visualize the movement of large biological molecules.
  • 5. Computational Biophysics: Trends • Computer simulations of the biomolecular processes in human cells guide better understanding of health and disease. • Such simulations are extremely demanding and, in fact, all too often still limited by technological feasibility. • However, new Molecular Dynamics programs enable hundred- million-atom simulations in atomic detail, using the full capabilities of supercomputers due to parallel programming innovations and new technologies.
  • 6. Computational Biophysics: Trends System size Use of GPUs Time
  • 7. Computational Biophysics: Trends & highlights 2000 20K atoms G-proteins; Signaling, involved in numerous diseases and related to many targets of drugs.
  • 8. Computational Biophysics: Trends & highlights 2001 100K atoms Aquaporins are channel proteins abundantly present in all life forms, defective forms are known to cause diseases.
  • 9. Computational Biophysics: Trends & highlights 2003 220K atoms Mechanosensitive channel of small conductance (MscS), protects the cell against osmotic stress.
  • 10. Computational Biophysics: Trends & highlights 2004 300K atoms Ankyrin, protein acting as an elastic spring in hearing.
  • 11. Computational Biophysics: Trends & highlights 2005 400K atoms Translocation of DNA through alpha-hemolysin, a membrane protein with a narrow pore.
  • 12. Computational Biophysics: Trends & highlights A new era in 2006 computational 1M atoms biology started! Satellite tobacco mosaic virus: the capsid (a protein shell), and a genome, consisting of either DNA or RNA.
  • 13. Computational Biophysics: Trends & highlights 2009 3M atoms Complex between the ribosome and a protein-conducting channel that directs proteins into and across membranes.
  • 15. Computational Biophysics: Needs • Solid state disk (SSD) technology is a extremely fast and large computer memory: storage medium to view and analyze on the fly Gigabytes-to-Terabytes of simulation data at the rate of up to 4 Gigabytes per second • Graphics Processing Units (GPUs) are increasingly being used, enabling computationally demanding simulation, visualization and analysis tasks. • Faster connection between processor nodes and high performance I/O nodes: Ultra fast switched fabric communications link with high throughput, low latency, quality of service, failover and scalable (InfiniBand).
  • 16. Computational Biophysics: Challenges New frontier of physical life sciences - how individual components of the cell work together: Simulate a complete organelle or cell?? Engineering - by understanding the design principles of cellular machinery : "we are learning from nature how to design new bio-devices" Education - constructing a stronger bridge in Latin America - EU between people with expertise in Biology, Physics and Computing Sciences. Training.
  • 17. HPC in Guanajuato Computational centers (cores): • Unidad Langebio - Cinvestav (600+3000) • CIMAT Gto (200+GPU) • Universidad de Guanajuato (2000) Grid project International Supercomputing Conference (2012)