Tritrpticin
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Strategies for Molecular Dynamics using Hybrid Systems: LAMMPS Use Case
arXiv:2606.02319v1 Announce Type: new Abstract: The complexity of biomolecular simulations has substantially increased the demand for High-Performance Computing (HPC) infrastructures, particularly in molecular dynamics and coarse-grained modeling. This work presents a systematic performance and scalability analysis of the LAMMPS simulator for coarse-grained biomolecular simulations, using the antimicrobial peptide Tritrpticin (PDB ID: 1D6X) as the experimental workload. Pure MPI and hybrid...