Time granted to simulate proteins

Dr. Mariano Curti, I2:ICIQ Impulsion fellow in Romero’s group, has been awarded 224000 CPU-hours by the Spanish Supercomputing Network (Red Española de Supercomputación) to perform simulations on protein – chromophore assemblies. This is the second four-month period he has been awarded through an open call to researchers working in Spain.

The granted hours will be employed in two supercomputers: Pirineus, managed by the Consorci de Serveis Universitaris de Catalunya (CSUC), and CTE-Power9, part of the Barcelona Supercomputing Center (BSC). Pirineus allows CPU-intensive calculations, such as quantum mechanical simulations on the Gaussian software. These calculations give information, for instance, on the spectroscopic properties of the assemblies. On the other hand, CTE-Power9 is ideal for GPU-based calculations, such as molecular dynamics simulations using Amber; the calculations allow to study the conformational changes of the proteins over long timescales.