Molecular Modeling with Schrödinger-Suite for Materials Science

The LRZ Staff together with Schrödinger software experts will conduct the "Molecular Modelling with Schrödinger software suite" workshop 2018 at the LRZ from Oct. 17 to Oct. 18. The workshop will cover fundamental principles and concepts of molecular modeling with an emphasis on molecular dynamics. We will introduce several MD software packages and how to use them on HPC systems and the Remote Visualisation Server of the LRZ. The workshop addresses people with a basic understanding of molecular simulations. (e.g. nano-scientists, biologists, physicists or researchers from life-science). The Schrödinger-experts will present the Schrödinger software suite, providing a diverse set of tools for modeling and computing the structure and properties of chemical systems, antibodies and proteins. It includes applications for e.g. quantum mechanics, homology modeling, and docking. The integrated high-performance graphical interface 'Maestro' is used for preparing, running, and analyzing the computational results of the various applications. For more details see: https://www.schrodinger.com/ . Advanced visualization tools are also provided e.g: an overview of the virtual reality tools developed within NOMAD (https://nomad-coe.eu/), LRZ CAVE, HTC Vive and Google Cardboard.

Agenda:

Wednesday, October 17, 2018, Seminarraum 1, H.E.008

09:00 - 10:15             Introduction to Schrödinger and Schrödinger Suites , Maestro GUI - seminar and hands-on workshop  (I)

10:15 – 10:30             Coffee break

10:30 -12:00              Introduction to Schrödinger and Schrödinger Suites , Maestro GUI - seminar and hands-on workshop  (II)

12:00 - 13:00             Lunch Break

13:00 - 15:00             (Schrödinger) Structure-based Drug Design, Ligand-based Drug Design - hands-on workshop continued

15:00 – 15:15             Coffee break

15:15 - 17:00             (LRZ-Staff)  HTC Vive and Google Cardboard

Thursday, October 18, 2018, Seminarraum 1, H.E.008 

10:00 - 11:00             (Schrödinger) Materials Science – seminar (I)

11:00 – 11:15             Coffee break

11:15 - 12:15             (Schrödinger) Materials Science – seminar  (II)

12:00 - 13:00             Lunch Break

13:00 - 15:00             (Schrödinger) Materials Science - hands-on workshop

15:00 – 15:15             Coffee break 

15:15 - 17:00             (LRZ-Staff)  VR Tools, CAVE, NOMAD (https://nomad-coe.eu/) and V2C

Please bring your own laptop for the hands-on sessions!

Photos: Participants of the Schrodinger Workshop 2017

Fees

The event is provided free of charge for the participants.

Capacity

48 attendees

After this workshop, participants ... 

• ... will have a detailed understanding of the essential MD with Schrodinger simulations

• ... will have gained knowledge about Molecular Visualization 

• ... will be able to do interactive Molecular Modelling (IMD) with VMD 

• ...