Computational Science Laboratory
Computation applied to science
The group research interests are rooted in application of computation to solve real world problems with a view that computation and intelligence are very much the same thing. Specifically, we develop new methods, programs and algorithms that we apply to AI, drug design, protein folding, etc.
The group and the spin-off company Acellera has collaborated with major industries worldwide like Sony, Nvidia, HTC mobile, UCB, Pfizer, Biogen, Novartis, etc.
Biomedicine. We use computations, as physics-based simulations and machine learning to provide novel, innovative approaches in biomedicine.
Machine Intelligence. We develop machine learning models with the aim to attain in specific environments intelligent, useful behavior using reinforcement learning and deep learning.
HTMD - HTMD is a Python platform for computational biology, including molecular simulations, docking, Markov state models, molecule manipulation, build tools for Amber and Charmm, visualization (webGL and VMD), adaptive sampling and more. Imagine setting up an entire computational experiment in a single, simple Python script.
ACEMD - ACEMD has pioneered the use of GPUs for molecular simulations allowing for high-throughput simulations and ultimately leading to HTMD. ACEMD is still one of top molecular dynamics code, simple to use with a NAMD like syntax and compatible with input files from Charmm and Amber.
Playmolecule - Most of our methods, predictors and machine learning approaches are publicly available via this webGL enabled site.
Computational Science Laboratory GitHub - More tools are available in our github account. Follow us there.
HTMD github repository - HTMD main repository publicly accessible in github. Contribute!
The youtube channel of Acellera - Acellera posts a lot of material here
Apply for a position
We are always looking for talented people who would like to join our laboratory. We praise on diversity of expertises, e.g. mathematics, chemistry, computer science, statistics, physics, biology, biotechnology, etc. If you are a passionate, hard working, self-motivated person with the ambition to do great science, send us an email at email@example.com.
- Postdoctoral position - Develop machine learning models in physics and chemistry applied to drug discovery
- PhD position - PhD in deep learning in computational structural biology
- General- If you are interested in doing a specific project idea with us send a CV and motivation letter to firstname.lastname@example.org
Gianni De Fabritiis, GRIB, Barcelona Biomedical Research Park (PRBB),
C/ Dr. Aiguader 88, 08003, Barcelona, Spain.
Email: gianni.defabritiis at upf.edu