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HPC and Molecular Dynamics
NUMTA 2019: a study of the performance of molecular dynamics with modern computing architecture
A very important task of chemical biology is discovering the mechanism which regulates the recognition of and the connections between proteins. Despite the simplicity of the ligando model, there are still many doubts on the subject. Having suitable computing tools is essential to solving this challenge which science presents us.
Our chemical and physical engineers participated in a study in collaboration with the University of Pavia, executing Molecular Dynamics simulations and using the GROMACS package on two different platforms: a cluster based on the ARM ThunderX2 processor and an Intel single node system. This study was done in the context of the 3rd International NUMTA Conference (Numerical Computations: Theory and Algorithms) organized by the University of Calabria.