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Current Research

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Nucleic acids; Protein-DNA interactions

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Machine learning for chemistry and biology: force field, protein structures, protein-ligand binding...

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Protein folding equilibrium upon chemical, thermal and mechanical stress

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Multiscale modeling of chemical modifications to DNA and enzymatic reactions

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Transmembrane proteins: Modeling, ion permeation, artificial ion channels

Computing Facilities

Boston servers: 42 nodes, with dual Intel Xeon E5-2640 v4 and 4 NVIDIA GeForce GTX 1080 Ti GPUs per node

40 2.4 GHz CPU cores and 14336 CUDA cores per node

128 GB DDR4 memory and 44 GB GDDR5X VRAM per node

33 TB RAID6 backup storage

Gigabit connectivity

Theoretical performance 32.25 TFLOPS (GPU : 1848 TFLOPS)

HP servers: 60 nodes with dual Intel Xeon E5-2640 processor

24 2.5 GHz CPU cores per node

48 to 96 GB DDR3 memory per node

Storage: 40 TB parallel file system & 45 GB backup storage

4X QDR Infiniband and Gigabit connectivity

Theoretical performance: 14 TFLOPS

6 nodes with Intel Core i7 processors and 1 node with Intel Xeon E5-2630 processor

8 to 32 CPU cores per node

16 GB DDR3 memory per node

Performance: 345 GFLOPS (GPU: 53.5 TFLOPS)

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