[AMBER] AQUA-DUCT Summer School 22-25 June, Gliwice, Poland

From: Markowska <markowska.kar.gmail.com>
Date: Wed, 5 Feb 2020 16:08:02 +0100

Dear Amber Users!

I am pleased to announce that we're organizing the First Edition of the
AQUA-DUCT Summer school which will take place in Gliwice, Poland.
ABOUT THE SCHOOLMolecular dynamics simulations are widely used as a
versatile research method. Many additional tools were developed to
facilitate and extend analysis of MD simulations. AQUA-DUCT is one of the
unique tools, that reverses the standard approach of describing the
evolution of macromolecules’ dynamics. Instead of their atoms’ movement
analysis, it enables an investigation from the perspective of
“intramolecular voids”. To achieve this goal, AQUA-DUCT samples
macromolecules’ dynamics employing molecular probes – small entities in
simulations (most frequently water molecules, but it could be any solvent,
co-solvent, ions, or other ligands). The small molecules are used as
specific chemical probes. The mixed “ligands-tracking” and
“local-distribution” approaches implemented in AQUA-DUCT allow
discrimination between functionally relevant compartments, and provide
direct access to information about the active site, potential hot-spots,
functional residues (gates, anchoring residues, filters, etc.), the network
of internal transportation pathways, and functional voids and cavities.
Besides that, it can facilitate the drug design process.

The school will provide an opportunity to learn basic and advanced analysis
performed with AQUA-DUCT (hands-on), and additionally to perform
preliminary analysis or set properly the system on their own interests.
Participation is free of charge.

For more information please visit our website:

I'm looking forward to see some of you in Gliwice!

Best regards,
Karolina Mitusińska
PhD student
Tunneling Group
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Received on Wed Feb 05 2020 - 07:30:02 PST
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