Center for Multiscale Theory and Simulation

NSF CENTER for CHEMICAL INNOVATION

Workshop on Multiscale Theory and Simulation

2013 CMTS Summer Workshop

As part of the initiative to prepare future generations of scientists to take advantage of new computer modeling methodology, the CMTS hosted a hands-on workshop on multiscale theory and simulation, from June 17-19, 2013. Forty graduate students and post-doctoral scholars from all over the United States, attended this workshop. Novel concepts in multiscale theory and simulation were introduced during lecture sessions and students we able to test these computational tools individually during tutorial session.

Coarse-grained modeling is becoming an increasingly important tool for theoretical chemists. In this hands-on workshop, meant for advanced graduate students and postdoctoral scholars in molecular simulation, we describe how to implement systematic approaches for developing coarse-grained representations from more detailed ones that are based on first principles.

The goal of the workshop is to explore physical models and computational approaches used for the simulation of biological systems and the investigation of their function from the atomic to the cellular scale. The course covers Coarse-graining, Multiscale Rare Event Sampling, Markov State Models, Implicit Solvent Models and Electron density fitting. Relevant physical concepts, mathematical techniques and computational methods used in molecular dynamics simulations were introduced.

Download the 2013 CMTS Itinerary

To download lecture slides from the Workshop, click on the links below:

Prof. Gregory Voth's presentation slides on Ultra-Coarse-graining, are available here

Asst Prof. Anastassia Alexandrova's presentation slides on Protein Design, are available here

Mike Wilde's presentation slides on Cyberinfrastructure, are available here

Profs Benoit Roux, Aaron Dinner and Olaseni Sode's presentation slides on String and QM/MM Methods, are available here

James Dama's presentation slides on Metadynamics, are available here

Anton Sinitskiy's presentation slides on Markov State Models, are available here

Marissa Saunders' presentation slides on Multi-protein complexes are available here

For videos of each of the lectures, please click here 

 

2012 CMTS Summer Workshop

 

 

 

Download the CMTS Workshop Flyer

Download the CMTS Workshop Itinerary

To download lecture slides from the CMTS workshop, click here:

Gregory A. Voth's presentation slides are available here          

To watch Prof. Voth's lecture, 'The Theory of Coarse Graining', click on the player below:

Aaron Dinner's presentation slides are available here         

Benoit Roux's presentation slides, Part I are available here  and Part II are available here

Karl Freed's presentation slides are available here              

Nina Hinrich's presentation slides are available here            

Esmael Haddadian's presentation slides are available here 

Martin McCullagh's presentation slides are available here

For more lectures from the 2012 Workshop on Multiscale Theory and Simulation, please click here.

 

For further information, please contact: NSF-CCI-workshop@uchicago.edu