Research Line
High Performance Computing
We scale computational drug discovery and molecular simulation to supercomputers, GPU clusters and containers. The same campaign that would take months on a desktop runs in days on the BSC, NLHPC or PSNC infrastructures we have access to — or on a partner’s own HPC under contract.
What we work on
Where our HPC engineering effort actually goes — production-grade pipelines, not toy benchmarks.
- Parallel virtual screening of libraries up to 10⁷ compounds with adaptive job scheduling on CPU and GPU partitions.
- GPU acceleration of docking and molecular-dynamics codes (Vina, GROMACS, Desmond, AMBER).
- Containerised deployment (Singularity, Docker) for reproducible runs across heterogeneous clusters.
- Workflow orchestration with internal schedulers that survive node failures and re-queue partial results.
- Benchmarking and cost optimisation for partner HPC and cloud projects.
Tools we use
- MetaScreener — orchestration of virtual screening campaigns on HPC.
- TOLEDO — batch execution of Maestro-Desmond molecular dynamics.
- ASGARD — automated MD analysis and reporting for GROMACS.
- Singularity containers — reproducible deployments on shared clusters.
Applications & target areas
Where HPC capacity becomes a competitive advantage for our partners.
Pharma & biotechLarge-scale virtual screening, MD-based affinity refinement and ADMET filtering on production timelines.
HPC-as-a-servicePrivate deployments of our suites on customer clusters, with on-premise data isolation.
Computational benchmarkingPerformance studies for new architectures, accelerators and scheduling strategies.
Multidisciplinary HPCClimate, image analysis, time-series and clustering pipelines for partners outside life sciences.
Selected resources
- ASGARD — automated MD analysis on HPC — DOI 10.1080/07391102.2024.2349527
- TOLEDO — batch Desmond MD on HPC — DOI 10.1080/07391102.2024.2423380
- OptiPharm — parallel pharmacophore screening — DOI 10.1038/s41598-018-37908-6
- MetaScreener — GitHub repository — github.com/bio-hpc/metascreener
Interested in this line?
Contact Prof. Horacio Pérez-Sánchez · hperez@ucam.edu