Erice2010:workshop11
The workshop will be led by Michele Vendruscolo (University of Cambridge) [1]
Aim
I will introduce standard molecular dynamics simulation techniques currently used for studying the behaviour of proteins. Particular emphasis will be given to methods of determining the structure and dynamics of proteins structure by NMR spectroscopy.
Suitability
No previous experience in molecular dynamics simulations will be required. During the workshop I will introduce the basic concepts in molecular dynamics simulations and present their applications to representative problems in protein science through solved examples. In the second session of the workshop I will also discuss some more advanced cases, which will illustrate the current opportunities and challenges in the use of molecular dynamics simulations in structural biology.
Materials
In addition to the lecture notes, I will work through the tutorials available at [2] and [3].
Representative publications:
A Cavalli, X Salvatella, CM Dobson and M Vendruscolo. Protein structure determination from NMR chemical shifts. Proc. Natl. Acad. Sci. USA, 104, 9615-9620, (2007).
K Lindorff-Larsen, RB Best, MA De Pristo, CM Dobson and M Vendruscolo. Simultaneous determination of protein structure and dynamics. Nature, 433, 128-132 (2005).