CCES Unicamp

High‐Performance Collision Cross Section – HPCCS

Pesquisadores do CCES desenvolvem novo código em HPC para o cálculo de seção de choque molecular. O código, HPCCS, chega a ser dezenas de vezes mais rápido que os disponíveis atualmente neste nível de precisão e deverá auxiliar sobretudo na interpretação de experimentos de espectrometria de massas. O trabalho foi destaque de capa da conceituada Journal of Computational Chemistry
High‐Performance Collision Cross Section – HPCCS

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Ion Mobility Mass Spectrometry is becoming an increasingly helpful tool for characterizing the structure and conformational properties of biomacromolecules, but obtaining the desired structural information is challenging and relies heavily on theoretical calculations of the molecule’s collision cross section (CCS). On page 1675, Leandro Zanotto and colleagues present the High‐Performance Collision Cross Section (HPCCS), a new software based on the Trajectory Method for computing molecular CCS, which allows for fast and accurate CCS calculations for different types of molecular ions, ranging from small organic compounds to large protein assemblies. (DOI: 10.1002/jcc.25199)

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