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maestro-2018

Schrödinger Maestro Hands-on workshop
Date: 27.11.2018 10:00 - 28.11.2018 16:00
Location details: The event is organised at the CSC Training Facilities located in the premises of CSC at Keilaranta 14, Espoo, Finland. The best way to reach us is by public transportation; more detailed travel tips are available.
Language: English
Lecturers: Dr. Tatjana Braun and Dr. Jacob Gavartin from Schrödinger
Price:
  • Free for Finnish universities, polytechnics and governmental research institutes.
  • Free for others.
The fee covers all materials, lunch, morning and afternoon coffees.
Registration is closed.
The seats are filled in the registration order.
Additional information
Content: atte.sillanpaa ät csc.fi
Practicalities: event-support@csc.fi

Tuesday: Schrödinger Small-Molecule Drug Discovery Suite

Small-Molecule Drug Discovery Suite is a comprehensive set of tools that can accelerate both drug discovery and lead optimization. Join the workshop to learn about Structure-Based Drug Design and meet Schrödinger scientists.

Wednesday: Schrödinger Materials Module

Rapid advancements in atomistic simulation, computer science and computational power have brought about tremendous developments in materials research. Yet, the impact of modelling in industrial R&D is somewhat hindered by unclear connections between calculated and experimental parameters, complexity of the calculations, and tedious analysis. Towards the resolution of these problems, we will discuss how a combination of combinatorial chemistry, machine learning, quantum chemistry, molecular dynamics, and automated calculation workflows provide the basis for rational materials design via virtual screening of materials.
In the morning, we will provide an overview of materials development with the Schrödinger Materials Science Suite spanning different scales through combinations of efficient quantum mechanic and molecular dynamic simulation engines, as well as statistical correlations and learned models (e.g. regression models, neural networks, Bayes models, etc.). We will discuss examples primarily from the field of polymer and composite materials applications areas. Afternoon includes hands-on exercises on the topics.

Remote participation

You can register to each day separately and and it is also possible to register for remote participation to follow a web stream of the event. The event stream will be done with zoom. Using it requires installing a plugin or add-in. It will be done with your first connection. Please set up your computer before the event, as we will have very limited support for debuggin the connection once the event has started. You can install and test your setup in here: http://zoom.us/test and join the Stream in here: https://cscfi.zoom.us/j/666505718

The workshop concerns the full version of the Schrödinger Maestro software which is available for a number of research groups in Finland. If you'd like to join the consortium contact atte.sillanpaa ät csc.fi. More info about using Maestro at CSC: https://research.csc.fi/-/maestro

Program

Tuesday: Preliminary agenda (Join from browser: https://cscfi.zoom.us/j/666505718)

09:45 - 10:00 Coffee
10:00 - 12:00 Hands-on Workshop: "Structure-Based Drug Design with Schrödinger Tools"
12:00 - 13:00 Lunch Break
13:00 - 15:00 Hands-on Workshop (Cont'd)
15:00 - 16:00 Seminar/Demo: Recent Software Developments and Schrödinger Advanced Tools
16:00 - 17:00 Discussion / Q&A

Wednesday: Schrödinger Materials Module (Join from browser: https://cscfi.zoom.us/j/666505718)

09:45 - 10:00 Coffee
10:00 - 12:00 Hands-on Workshop
12:00 - 13:00 Lunch Break
13:00 - 15:00 Hands-on Workshop (Cont'd)
15:00 - 16:00 Seminar/Demo/Q&A
 

If have suggestions for topics to be covered, please contact atte.sillanpaa (ät) csc.fi


Projects and Collaboration Networks
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Tapahtumat
Projects and Collaboration Networks
Service Break
Tapahtumat