null Schrödinger molecular modeling platform is available for all university researchers

Schrödinger molecular modeling platform is available for all university researchers

Starting January 1st, 2020, Schrödinger’s Maestro GUI, Small Molecule Drug Discovery, and Materials Science software applications are available for free for all academic users in Finland. At the same time, we have scaled down licenses for Biovia's Discovery Studio and Materials Studio. Please, check out also the rest of the application portfolio at docs.csc.fi/apps

 

Maestro is available on Puhti, and also for local installation

The Maestro GUI can be downloaded and installed on your local computer and heavier calculations or complete modeling workflows can be run on CSC’s Puhti supercomputer.

Schrödinger’s software platform integrates first-in-class solutions for predictive modeling, data analytics, and collaboration to enable rapid exploration of chemical space. An integrated graphical user interface allows users to design and run multi-stage workflows to be run on supercomputers. Schrödinger software has already been used in Finland in several research groups and companies for years, but especially new users will benefit from a wide selection of training materials.

 

Hands-on workshops to facilitate newcomers and power users

In November 2019 and January 2020 CSC organized training events with Schrödinger specialists Dr. Stefan Ehrlich, Dr. Simon Elliott and Dr. Laura Scarbath-Evers to bring new users up to speed on the best ways to apply the software.

The November workshop targeted the Drug Discovery and Small Molecule researchers and it started with a beginner’s day followed by another with advanced topics. The January workshop covered basic usage for Materials Science and featured case examples related to atomic layer deposition (ALD), which is a particular speciality of Finnish materials R&D. Both workshops were streamed online for remote participants.

Simon Elliott presenting how high throughput computational screening can help in the search for better ALD precursor molecules.

 

According to Simon Elliott, "Schrödinger’s Materials Science platform has specialized structure builders for everything from soft polymers to hard surfaces, smoothly interfacing with efficient molecular mechanics or quantum mechanics computations."

The workshop included a quick introduction to quantum mechanics and reciprocal space, before exploring the workflows in the Quantum Espresso graphical interface.

 

Dr. Laura Scarbath-Evers actually has prior experience on CSC resources. She was visiting Prof. Patrick Rinke from Aalto University in 2018 via the HPC-Europa3 research mobility programme.

“The research mobility stay with HPC-Europa3 was an amazing experience and I would recommend it to any other researcher who is already doing modelling or plans to get involved with it. It enhances the exchange within the scientific community and helps to build international collaborations. Additionally, researchers who come to the CSC - IT Center for Science for their HPC-Europa3 stay can now use the Schrödinger Materials suite which is another huge benefit.”

How to get access to the Schrödinger software?

The complete CSC software selection can be browsed online on our new user guide: docs.csc.fi/apps Select Maestro from the list and follow the instructions. You will need to create an account at Schrödinger to download the installation file (for Windows, Linux or Mac). Please select the non-academic, full functionality version. Note, that there are four updates every year and that installation requires admin privileges on your computer. Also, note the instructions on how to configure your installation to use the national license.

Master Maestro quickly

Schrödinger has lots of good material online either for self-study or to be used in training; please consult our Maestro page for recommendations.

Schrödinger also arranges intro online sessions. In February, they will have online Q&A sessions (2/week) so that you can log in at any time and ask anything you're interested in.

If you would like to have training in some particular topic, let us or Schrödinger know and we’ll organize an event given enough interest. In any case, hands-on training events are planned at CSC in autumn 2020, which will also be streamed online for remote participants.

Limited access for Discovery Studio and Material Studio in 2020

For year 2020 CSC has obtained a limited license for Biovia's Discovery Studio and Material Studio. The same functionality will be available as before, but the maximum number of simultaneous users will be limited. Thus, it may occur that at some occasions Discovery Studio or Material Studio can’t be used because all the licenses are in use. Therefore, if you're not actively using it, please close the GUI. In the longer run, please consider migrating to use Maestro, or some other software available through CSC.

 

Published originally 11.2.2020.

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Atte Sillanpää

Author works in customer support including chemistry and international projects.

atte.sillanpaa(at)csc.fi