ONLINE: Molecular Modeling with Schrödinger-Suite Workshop
|Date:||Wednesday, December Dec. 02, 09:00 - 15:00 - Thursday, Dec. 03, 10:00 - 15:00 CET. 2020.|
Drug Discovery with Schrödinger Suite
The Schrödinger drug discovery platform encompasses solutions for predictive physics-based modeling, machine learning, data analytics, and collaboration. Through hands-on exercises and interactive presentations, we will work together with the attendees on industrial-level computational modelling tasks in the fields of chemical & biological molecular design. Beginning from target analysis and preparation of compound library via enumeration and virtual screening cascades involving ligand- and structure-based methodologies.
Development and Discovery with Computational Materials Simulations
During this workshop, we will give an overview and hands-on training on the Schrödinger Materials Science Suite. We will particularly focus on efficient structure generation, automated workflows and property-oriented analysis tools, which are important to overcome challenges towards wider application of computational tools in the rational design of new materials in industry. We will discuss simulation approaches for different length and time scales, including quantum mechanics and molecular dynamics, as well as machine learning. The application areas and the level of complexity of the hands-on sessions will be tailored to the interests of the participants as stated in the registration form. Examples for possible focus areas could be, among others, polymers and soft matter, molecular reactivity and catalysis, organic electronics, solid-state materials, or machine learning. The final agenda and hands-on sessions will be announced closer to the event.
The final agenda and hands-on sessions (on Schrodinger Cluster) will be announced closer to the event.
A tentative agenda:
Each workshop is organized into two sessions with parallel tracks and a one-hour lunch break.
Wednesday, December 02, 2020
09:00 - 12:00 Drug Discovery with Schrödinger Suite (Part 1)
12:00 - 13:00 Lunch Break
13:00 - 14:00 Schrödinger Suite-Biologics (Antibody modeling, Residue scanning, Peptide modeling)
14:00 - 15:00 PyMOL (Dr. David Wifling)
Thursday, December 03, 2020
10:00 - 12:00 Polymer Developement and Discovery with Computational Materials Simulations (Part 1)
12:00 - 13:00 Lunch Break
Photos: Participants of the Schrodinger Workshop 2017
The event is provided free of charge for the participants.
After this workshop, participants ...
Schrödinger software experts
Registration via Schrödinger: https://docs.google.com/forms/d/e/1FAIpQLSfLvyxBfdoUt1QOoscQ0DvgP4AcxiRfe63KzFC7BNqHZ4eHvw/viewform.
|Contact:||Dr. Momme Allalen (LRZ)|