Spring School in Computational Chemistry 2017 @ CSC

Europe/Helsinki
Training room Dogmi, 1st floor (CSC - IT Center for Science)

Training room Dogmi, 1st floor

CSC - IT Center for Science

Life Science Center, Keilaranta 14, Espoo, Finland
Description

Description

The Spring School provides a comprehensive, tutorial-style, hands-on, introductory and intermediate-level treatment to the essential ingredients for molecular modeling and computational chemistry using modern supercomputers. The School program consists of:

  • Classical molecular dynamics, intro + hands on (1 day)
  • Electronic structure theory, intro  + hands on (1 day)
  • Visualization with VMD, intro + hands on (0.5 day)
  • Machine learning, intro + hands on (0.5 day)
  • Special topics: e.g. on QM/MM, scientific writing, etc.

The school is a must for graduate students in the field, providing an overview on "what can be calculated and how should it be done", without forgetting the important aspect of network building.

Learning outcome

The learning outcome is to gain an overview of the two main methods in computational chemistry — molecular dynamics and electronic structure calculations — in connection with related HPC software packages and other useful skills in the trade. The workshop is also suited for an intensive crash course (the first two days) in computational modelling and is expected to be useful for students and researchers also in physics, materials sciences and biosciences. The following "Special topics" then build on this foundation.

Prerequisites

Working knowledge and some work experience from some branch of computational chemistry will be useful. Basic linux skills for hands-on exercises.

Programme

The preliminary programme is available under Timetable on the left menu. If you're interested in the detailed program including presentation slides and hands-on exercises for the 2016 School you can find them here. Please also visit CSC's Training portal.

Lecturers: 

Language:  English
Price:          Free of charge

    • 09:00 09:30
      Welcome and Introduction Training room Dogmi, 1st floor

      Training room Dogmi, 1st floor

      CSC - IT Center for Science

      Atte Sillanpää

    • 09:30 10:00
      Introduction to Classical MD CSC's training room Dogmi ()

      CSC's training room Dogmi

      Lecturer: Dr. Alex de Vries

    • 10:00 10:15
      Coffee break 15m CSC's training lobby ()

      CSC's training lobby

    • 10:15 11:00
      Introduction to Classical MD: continued CSC's training room Dogmi ()

      CSC's training room Dogmi

      Lecturer: Dr. Alex de Vries

    • 11:00 11:15
      Break 15m CSC's training lobby ()

      CSC's training lobby

    • 11:15 12:00
      Introduction to Classical MD: continued CSC's training room Dogmi ()

      CSC's training room Dogmi

      Lecturer: Dr. Alex de Vries

    • 12:00 13:00
      Lunch 1h Restaurant, Life Science Center Keilaniemi ()

      Restaurant, Life Science Center Keilaniemi

    • 13:00 13:15
      Using CSC's environment CSC's training room Dogmi ()

      CSC's training room Dogmi

      Atte Sillanpää

    • 13:15 14:30
      MD workshop (advanced) TBA ()

      TBA

    • 13:15 14:30
      MD workshop (basics) TBA ()

      TBA

    • 13:15 14:30
      MD workshop (intermediate) TBA ()

      TBA

    • 14:30 15:00
      Coffee break 30m CSC's training lobby ()

      CSC's training lobby

    • 15:00 16:30
      MD workshop (advanced) TBA ()

      TBA

    • 15:00 16:30
      MD workshop (intermediate) TBA ()

      TBA

    • 15:00 16:30
      MD-workshop (basics) TBA ()

      TBA

    • 16:30 16:45
      Break 15m CSC's training lobby ()

      CSC's training lobby

    • 16:45 17:00
      Wrap-up discussion CSC's training room Dogmi ()

      CSC's training room Dogmi

      Atte Sillanpää

    • 17:00 19:00
      Poster session CSC's training lobby ()

      CSC's training lobby

    • 09:15 10:00
      Introduction to electronic-structure theory CSC's training room Dogmi ()

      CSC's training room Dogmi

      Lecturer: Dr. Mikael Johansson

    • 10:00 10:15
      Coffee break 15m CSC's training lobby

      CSC's training lobby

      CSC - IT Center for Science

    • 10:15 11:00
      Introduction to electronic-structure theory: continued CSC's training room Dogmi ()

      CSC's training room Dogmi

      Lecturer: Dr. Mikael Johansson

    • 11:00 11:15
      Break 15m CSC's training lobby ()

      CSC's training lobby

    • 11:15 12:00
      Introduction to electronic-structure theory: continued CSC's training room Dogmi ()

      CSC's training room Dogmi

      Lecturer: Dr. Mikael Johansson

    • 12:00 13:00
      Lunch 1h Restaurant, Life Science Center Keilaniemi ()

      Restaurant, Life Science Center Keilaniemi

    • 13:00 14:30
      QC workshop (advanced) TBA ()

      TBA

      Life Science Center, Keilaranta 14, Espoo, Finland
    • 13:00 14:30
      QC workshop (basics) TBA ()

      TBA

      Life Science Center, Keilaranta 14, Espoo, Finland
    • 13:00 14:30
      QC workshop (intermediate) TBA ()

      TBA

      Life Science Center, Keilaranta 14, Espoo, Finland
      slides
    • 14:30 15:00
      Coffee break 30m CSC's training lobby ()

      CSC's training lobby

    • 15:00 16:45
      QC workshop (advanced) TBA ()

      TBA

    • 15:00 16:45
      QC workshop (basics) TBA ()

      TBA

    • 15:00 16:45
      QC workshop (intermediate) TBA ()

      TBA

      slides
    • 16:45 17:00
      Wrap-up discussion CSC's training room Dogmi ()

      CSC's training room Dogmi

      Atte Sillanpää

    • 09:15 10:00
      Accelerated sampling CSC's training room Dogmi ()

      CSC's training room Dogmi

      Lecturers: Dr. Alex de Vries

    • 10:00 10:15
      Coffee break 15m CSC's training lobby ()

      CSC's training lobby

    • 10:15 11:00
      Physics-based methods in drug design in pharmaceutical industry CSC's training room Dogmi ()

      CSC's training room Dogmi

      Lecturers: Dr. Heikki Käsnänen
      -Free energy perturbation methods to support synthetic medicinal chemistry
      -Metadynamics simulations in elucidation of protein binding modes of ligands
      -Exploration and identification of (transient) protein binding pockets with simulation methods
      -Applying thermodynamic analysis of binding site waters in drug design

    • 11:00 11:15
      Break 15m CSC's training lobby ()

      CSC's training lobby

    • 11:15 12:00
      Scientific Writing CSC's training room Dogmi ()

      CSC's training room Dogmi

      Lecturers: Dr. Heidi Hendrickson

    • 12:00 13:00
      Lunch 1h Restaurant, Life Science Center Keilaniemi ()

      Restaurant, Life Science Center Keilaniemi

    • 13:00 14:30
      Machine Learning in Chemistry CSC's training room Dogmi ()

      CSC's training room Dogmi

      Lecturers: TBA

    • 14:30 15:00
      Coffee break 30m CSC's training lobby ()

      CSC's training lobby

    • 15:00 16:30
      Machine Learning in Chemistry: continued CSC's training room Dogmi ()

      CSC's training room Dogmi

      Lecturers: TBA

    • 16:30 17:00
      Break and transition 30m

      Transition from training room Dogmi to A-building premises

    • 17:00 17:45
      QMMM Life Science Center Keilaniemi, A-building, sauna department ()

      Life Science Center Keilaniemi, A-building, sauna department

      Lecturer: Dr. Gerrit Groenhof

    • 17:45 19:15
      Sauna evening & dinner 1h 30m Life Science Center Keilaniemi, A-building, sauna ()

      Life Science Center Keilaniemi, A-building, sauna

    • 09:15 10:00
      Visualizing your results. Introduction to VMD (hands-on) CSC's training room Dogmi ()

      CSC's training room Dogmi

      Life Science Center, Keilaranta 14, Espoo, Finland

      Lecturer: Dr. Michael Patzschke

    • 10:00 10:15
      Coffee break 15m CSC's training lobby ()

      CSC's training lobby

    • 10:15 11:00
      Visualizing your results. Introduction to VMD (hands-on): continued CSC's training room Dogmi ()

      CSC's training room Dogmi

      Lecturer: Dr. Michael Patzschke

    • 11:00 11:15
      Break 15m CSC's training lobby ()

      CSC's training lobby

    • 11:15 12:00
      Visualizing your results. Introduction to VMD (hands-on): continued CSC's training room Dogmi ()

      CSC's training room Dogmi

      Lecturer: Dr. Michael Patzschke

    • 12:00 13:00
      Lunch 1h Restaurant, Life Science Center Keilaniemi ()

      Restaurant, Life Science Center Keilaniemi

    • 13:00 15:00
      General hands on session: How to analyse the electronic density (Dr. Michael Patzschke) Training room Dogmi, 1st floor

      Training room Dogmi, 1st floor

      CSC - IT Center for Science

      Life Science Center, Keilaranta 14, Espoo, Finland
    • 13:00 15:00
      General hands on session: discuss your own research with CSC's specialists CSC's training room Dogmi or Lobby ()

      CSC's training room Dogmi or Lobby