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Related Experiment Video

Updated: Jan 3, 2026

Blast Quantification Using Hopkinson Pressure Bars

Blast Quantification Using Hopkinson Pressure Bars

Published on: July 5, 2016

Collision Cross Section Calculations Using HPCCS.

Gabriel Heerdt^1,2, Leandro Zanotto¹, Paulo C T Souza^1,3

¹Center for Computing in Engineering and Sciences, Institute of Chemistry, University of Campinas, Campinas, São Paulo, Brazil.

Methods in Molecular Biology (Clifton, N.J.)

|November 16, 2019

Summary

This summary is machine-generated.

High Performance Collision Cross Section (HPCCS) software offers accurate and efficient calculations for molecular ion collision cross sections. This tool significantly reduces computation time using helium or nitrogen buffer gases.

Keywords:

Collision cross section HPCCS Ion mobility Mass spectrometry Trajectory method

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Area of Science:

Computational Chemistry
Molecular Physics
Biophysics

Background:

Accurate calculation of collision cross sections is crucial for molecular characterization.
Existing computational methods can be time-consuming and resource-intensive.

Purpose of the Study:

To present a technical overview of the High Performance Collision Cross Section (HPCCS) software.
To highlight the software's efficiency and accuracy in calculating collision cross sections for diverse molecular systems.

Main Methods:

Utilizes the Trajectory Method approximation for calculations.
Employs helium or nitrogen as buffer gases.
Optimized for high performance and computational efficiency.

Main Results:

Achieves considerable gains in computer time compared to publicly available codes.
Demonstrates accurate calculations for molecular ions from small organic molecules to large protein complexes.

Conclusions:

HPCCS software provides an efficient and accurate solution for collision cross section calculations.
The software is freely available for academic use, promoting broader research accessibility.