Computational work
Due to our vast experience in biomolecular simulation, together with our own GPU-accelerated computational servers, we can perform contract calculation work, and are not limited to skin but have the ability and expertise to work with passive transport over a multitude of biological membranes.
→ Computational contract work
→ Improving methods and software in biomolecular simulation
Computational contract work
Whether you need help with your own computational project, or are searching for experts to help you design a computational study we have many years of experience within the field of biological molecular dynamics (MD) simulations.
Some examples of our experience include:
- Passive drug permeation across a cell membrane
- Parameterization of small drug-like molecules
- Coarse-graining
- Computational method development
Furthermore, we can assist you with:
- Running MD simulations, e.g., to calculate permeability through biological model membranes.
- Analysing results from MD simulations
- Writing proposals for computational hardware allocations at super computers
Improving methods and software in biomolecular simulation
Due to the rapidly changing field of biomolecular simulation (simulations today run 1000 times faster than what they did 10 years ago) we are working in close collaboration with the core development team of GROMACS, one of the most widely used biomolecular simulation softwares in the world.
This collaboration enables us to quickly implement new and improved methods, either developed by us or by someone else, in order to always extract the maximum performance from our own computational servers.
Furthermore, with state-of-the-art computational hardware becoming increasingly more heterogeneous we are also aiding in the software development of GROMACS in order to take full advantage of future computational accelerators.