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 April 20th-22nd.
CCPBioSim Workshop URL:
http://www.ccpbiosim.ac.uk/workshops/FreeEnergyAndMolecularKinetics
Registration & Accomodation Information:
https://eventbooking.stfc.ac.uk/news-events/free-energy-calculation-and-molecular-kinetics-workshop-274
Registration is FREE, but participants will need to book and pay for their own travel and accommodation. Places will be allocated on a first-come, first-serve basis.
This workshop provides a hands-on introduction to two of the most successful enhanced-sampling methods that are currently used to compute the free energy landscape and the kinetics associated with complex biomolecular dynamic systems.
During the first two days, the theory and practicalities of Markov models of molecular dynamics will be introduced, showing how they can be used 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.
The tutorials are held by:
Dr. Nicolae-Viorel Buchete (University College Dublin)
Prof. Francesco Gervasio (University College London)
Dr. Antonia Mey (Free University Berlin)
Prof. Frank Noe (Free University Berlin)
Dr. Edina Rosta (King's College London)
Dr. Giorgio Saladino (University College London)
--
Edina Rosta, PhD
Department of Chemistry, King's College London
Britannia House, Rm 113
7 Trinity Street, London SE1 1DB
Tel. +44(0)207 848 7334
http://www.kcl.ac.uk/nms/depts/chemistry/people/core/rostaedina.aspx
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