Computational Chemistry Made Easy

Bringing concepts from distributed computing and bioinformatics to the field of computational...

Studying chemistry has become easier and faster thanks to the development of a dedicated Python library to set up and run advanced calculations on parallel supercomputers. Whereas researchers in the past had to spend a large fraction of their time in making the appropriate inputs for modelling programs and then again in retrieving and processing the resulting data, many of these steps can now be run automatically. This makes it possible to study much larger sets of reactions in the computer to better identify trends in chemical reactivity or to calculate carrier cooling or hot-injection processes in semiconductor nanocrystals. The resulting software QMFlows is available as open source and will be used by company and academic researchers. The Noodles software that was initiated in this project finds also applicability in modelling areas outside chemistry in automating also other types of complex software.

Participating organisations

Netherlands eScience Center
Technische Universität Braunschweig
Vrije Universiteit Amsterdam
Life Sciences
Life Sciences
Natural Sciences & Engineering
Natural Sciences & Engineering

Impact

Output

Team

Johan Hidding
eScience Research Engineer
Netherlands eScience Center
Lars Ridder
Lars Ridder
eScience Coordinator
Netherlands eScience Center
LV
Lucas Visscher
Principal investigator
VU Amsterdam

Related projects

Enhancing Protein-Drug Binding Prediction

Combining molecular simulation and eScience technologies

Updated 15 months ago
Finished

3D-e-Chem

Efficient exploitation of the massive amount of modern-day life science data

Updated 16 months ago
Finished

Chemical Analytics Platform

Managing and exploiting growing data resources in chemical design

Updated 16 months ago
Finished

Biomarker Boosting

Better biomarkers through datasharing

Updated 16 months ago
Finished

Related software

Noodles

NO

Task-based parallel programming model in Python that offers the same intuitive interface when running complex workflows on your laptop or on large computer clusters.

Updated 24 months ago
4 9

QMflows

QM

Construction and efficient execution of computational chemistry workflows.

Updated 24 months ago
5 3