Dear All,
We invite you to attend the upcoming CCPBioSim Workshop/Tutorial on
“Free Energy Calculation and Molecular Kinetics” to be held at King’s
College London, Strand Campus (London postcode: WC2R 2LS) on September
13-15.
CCPBioSim Workshop Information:
http://www.ccpbiosim.ac.uk/freeenergyandkinetics
Registration:
https://eventbooking.stfc.ac.uk/news-events/free-energy-calculation-and-molecular-kinetics-workshop
The registration is FREE. All participants should make their own
arrangements for travel and accommodation.
This workshop provides a hands-on introduction to highly successful
enhanced-sampling methods that are currently used to calculate the free
energy landscape and the kinetics associated with complex biomolecular
dynamic systems.
During the first two days, the theory and practical aspects of using
Markov models for molecular simulations will be introduced, showing how
they can be applied to calculate free energies and kinetics from biased
and unbiased molecular dynamics trajectories. In day 3, we will
introduce the theory of metadynamics-based enhanced sampling, followed
by step-by-step tutorials for setting up and analyzing metadynamics
simulations with the open-source plug-in library PLUMED.
We will also host excellent speakers from the pharmaceutical sector who
will present current applications relevant to drug discovery.
With best wishes,
The organisers
To join or leave the molecular-dynamics-news email list, go to:
http://www.jiscmail.ac.uk/lists/molecular-dynamics-news.html
|