Computational Microscope

All-atom molecular dynamics simulations have become increasingly popular as a tool
to investigate protein function and dynamics. However, researchers are usually
concerned about the short time scales covered by simulations, the apparent
impossibility to model large and integral biomolecular systems, and the actual
predictive power of the molecular dynamics methodology. Here we review simulations
of proteins with mainly mechanical functions (titin, fibrinogen, ankyrin, and
cadherin). The simulations were in the past both hotly disputed and considered key
successes. In this lecture I will review the past concerns, the state-of-the-art
that alleviates some of the prior concerns, and the unrefuted discoveries made
through the "computational microscope." The lecture is based on an invited review
paper with the same title: Eric H. Lee , Jen Hsin, Gemma Comellas, Marcos Sotomayor
and Klaus Schulten, Structure (invited)

Venue:
12-1pm, January 28th , Wednesday, 2009
Conference room (MNTL 1000) , Micro and
Nanotechnology Laboratory (http://www.micro.uiuc.edu/)
208 North Wright Street Urbana, Illinois 61801
11:45AM for FREE pizza and drinks
The topics of our monthly CCM seminar series cover the general areas of:

• cell mechanics
• molecular mechanics/biophysics
• cell-ECM interactions
• cell-cell interactions
• cell signaling
• cytoskeletal dynamics
• mechanics and structures of organelles
• intracellular transport
• micro and nanotechnology applied to biological questions
• imaging
• molecular computations

This list is not complete, but it gives a flavor of the contents of discussions.

Researchers should cite this work as follows:

• Klaus Schulten (2009), "Illinois Center for Cellular Mechanics: Discovery through the Computational Microscope," https://nanohub.org/resources/6253.

  BibTex | EndNote

1. Illinois
2. material properties
3. materials
4. materials science
5. molecular dynamics (MD)