
How are the materials made? How do electrons and ions arrange in a stable structure? Is your material a metal or an insulator? Is it opaque or transparent? Finally, is it a good nuclear fuel? Density Functional Theory (DFT) is …
Antiviral Drug Development with MM-PBSA Calculations This SoHPC Project aims to carry out HPC based Computational Screening for novel variants of the TAT-I24 peptide with improved binding affinity to ds-DNA. The antiviral peptide targeted in our project is TAT-I24. The …
Developing new drugs to act against COVID-19 is a current major necessity. Yet, before launching a new drug product into the market there are many steps that need to carefully followed, since the pharmaceutical industry is one of the most …
Before the Summer of HPC started, my mentor contacted us and gave us an exercise to familiarize ourselves with the MPI library and parallel programming. The exercise required us to use the domain decomposition method and at that time, I …
Can You Briefly Explain The Domain Decomposition Method ? Read More »
Applications will be open in February 2022. See the Timeline for more details. PRACE Summer of HPC programme is announcing projects for 2022 for preview and comments by students. Please send questions to coordinators directly by the mid February. Clarifications will be …