|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.|
|Lecturers:|| Dr. Tatjana Braun and Dr. Jacob Gavartin from Schrödinger |
|The fee covers all materials, lunch, morning and afternoon coffees.|
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.
You can register to each day separately and we are considering streaming the event for remote participants.
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
Tuesday: Preliminary agenda
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: Detailed agenda to be added
If have suggestions for topics to be covered, please contact atte.sillanpaa (ät) csc.fi