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High Performance Collision Cross Section (HPCCS) HPC Techniques to Accelerate the Collision Cross Section Calculation

Date: Dec 13, 2019, 14:00

Candidate: Leandro Negri Zanotto

Advisor: Guido Araújo, Gabriel Heerdt

Instituto de Computação
 
Abstract:
Ion Mobility coupled to Mass Spectrometry technique (IM-MS) have been used since 2003 for research and analysis laboratories, when they were commercially introduced. It has been used as a tool for molecular separation, chromatography technique, and to obtain structural information for molecular ions. The interpretation of the resulting data is still a challenge, depending on collision cross section (CCS) calculation against a buffer gas. This work, presents a new software, High Performance Collision Cross Section – HPCCS, which is based on the trajectory method, using High Performance Computing techniques like parallelization, vectorization and optimization. By using HPCCS now calculate the CCS efficiently, from small organic molecules to protein complexes with a larger number of atoms. The results presented in this work when comparing to the state of the art software (MOBCAL), show an average speedup of 78 times on a cluster node with 24 cores and 48 threads, with Simultaneous Multithreading (SMT).

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