HPC cluster

General information :

this equipment contributes to the rational design, supported by modeling, of radiopharmaceuticals labeled with innovative radionuclides.

The scientific software available on the cluster allows:

• to predict the structure and properties of molecules (bond strength, oxidation potential, etc.) by quantum chemistry calculations
• to model the ligand-biological receptor or protein-protein interactions with increasing degrees of sophistication (docking, molecular dynamics, QM/MM).

Principle of operation:

After establishing a secure connection to the service node, the user can run simulations in parallel mode (OpenMP or MPI) on up to 40 cores and a maximum elapsed time of 2000 hours. The simulations are scheduled by a management system, which is based on different submission queues. Execution starts according to the priorities of the selected queue and the previous use of cluster resources.

Specifications:

• 9 cluster nodes Dell R620 dual-core E5-2670 with 128 Go of RAM and 4 hard drives (RAID 0) at 15000 rpm
• 3 cluster nodes Dell R630 quad-core E5-2693 with 192 Go of RAM and 8 hard drives (RAID 0) at 15000 rpm
• Intel Infiniband switch
• molecular modeling softwares: Gaussian 16, TURBOMOLE 7.3, Molpro 2015.1, Schrödinger suite 2018, NWChem 6.6

Figure 1 : 2D structures and representation of electron localization function (ELF) for two ²¹¹At-labeled compounds that have been evaluated in vivo.

Additional information:

This equipment is only accessible:

• to molecular modeling specialists,
• after having completed training in the HPC cluster operating system.

Potential users are staff either from partners or from collaborative external academic teams.