Category Archives: HPC
Summer of High Performance computing (HPC) is a PRACE programme that offers summer placements at HPC centres across Europe. This year 21 top applicants from across Europe were selected to participate and I was lucky to host two excellent students, Samanta and Juan. They spent two months working on projects in my lab related to HPC.
Samanta worked on understanding the dynamics of the protein human Thymidine Kinase 1 (hTK1), which is crucial for DNA biosynthesis, using Molecular Dynamics simulations. She delivered the project and created an excellent video, I hope you enjoy it!
Juan worked on a computer-aided drug design project. One of the initial steps in drug discovery projects is the virtual screening of small molecules against a set of targets to predict their affinity. Juan created a Python tool has been added to our existing ChemBioServer website that filters compounds so as to be specific for a given set of proteins. He successfully completed the projected and brought new functionality to our server. Enjoy his explanatory video.