Closing date: 31/10/2013
We aim to design the next generation of computational tools to study, at an atomic detail, protein-ligand interaction mechanisms. We need to design an interactive graphical utility where human and computer power will combine to achieve a faster and more efficient conformational space search.
The graphical utility will be combined with the PELE++ biophysical modeling software.
Providing state of the art visualization capabilities along with fast biophysics calculations will offer a completely new experience to the drug design scientific community.
Nowadays, with the advances in molecular target therapies, it is essential to elucidate the atomic mechanism for drug delivery and binding. For example, understanding the role of point mutations, as a result of cancer’s high metabolic activity, personalized medicine, etc. will become essential for drug design. Parallel to this increasing need, software and hardware development have made possible to accurately model biophysical events at atomic resolution. Today, random walk algorithms such as PELE++ allow the description of ligand migration and binding within few CPU hours. These techniques, however, are based on trial and error queuing jobs, with hours of delay between human decisions.
We envision a next generation of software tools combining human and computer power, and using interactive techniques and sophisticated graphics. Imagine a team of scientists visualizing and controlling, in real time, the evolution of a simulation, testing chemical modifications on the fly, etc.
To this end, we will combine the state of the art in computational biophysics and visualization. In order to adapt the final product to the real needs of the scientific community, the project includes the advise from a leading pharmaceutical company.
- Design the interaction and user experience of PELE++
- Design and help implement the user interface on mobile and desktop platforms, and possibly on custom made hardware
- Work closely with the software developers and the MOVING research group at UPC.
- Design the data visualization and collaborate in the implementation of its real-time rendering.
Required Skill Specifications
- Knowledge and experience in human interface design
- Knowledge of graphic design, specially applied to user experience and interaction
Desired Qualifications & Experience
- Programming experience (preferably C++ or Java and Python or equivalent scripting language)
- Experience in GUIs using OpenGL for PCs and the iOS and/or Android APIs
- Command of design software (Photoshop, Illustrator, and also Maya and Blender)
- Experience with stereoscopic technology and 3D caves
- Experience with iOS, Android, and Kinect APIs
The position will be located at BSC within the CASE department in collaboration with the specific program coordinator.