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- Maxwell-Demon discrete MD with DISCRETE
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- Large membrane protein system
- MD simulations of integrins
- Modeling of mixed lipid bilayers
- Protein-lipid interactions in the E. coli outer membranes
- SNAP: predict the functional change of SNPs on a protein's function
- Stretching the envelope: large scale coarse-grained simulations of an influenza virion
- Studying crystal growth using atomistic models of solid liquid interfaces
- DALTON benchmarks
- DISCRETE benchmarks
- ERGO validation/benchmarks
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- TAPS process-to-CPU binding library
- ibverbs (Infiniband Verbs) evaluation
- Ensemble computing - DISCRETE with COMPSs
- QM/MM on GPGPUs
- Portable GPU libary for QM/MM calculations (interface)
- DISCRETE parallelization with StarSs
- Ensemble and distributed computing with Copernicus
- Hybrid-QM/MM + MD: multi-scale modeling
- Multi-level parallelization of GROMACS
