HPCCS

HPCCS computes collision cross sections (CCS) for molecular ions using the Trajectory Method to enable accurate CCS determinations for species ranging from small organic molecules to large protein complexes.

Key Features:

• Trajectory Method Utilization: Implements the Trajectory Method (TM) to simulate ion trajectories in collision environments for CCS calculations.
• Parallelization and Optimization: Employs parallelization and code-level optimizations to accelerate CCS computations.
• Buffer Gas Options: Supports helium and nitrogen as buffer gases for CCS calculations.
• Computational Efficiency: Achieves substantial reductions in computation time relative to other publicly available codes that also use the Trajectory Method approximation.
• Range of Molecular Sizes: Applicable to molecular ions from small organic molecules to large protein complexes.

Scientific Applications:

• Mass Spectrometry: Provides CCS values used for ion mobility–mass spectrometry analyses and ion characterization.
• Structural Elucidation: Supplies accurate CCS constraints to aid structural elucidation of complex biomolecules.
• Proteomics: Enables CCS-based characterization of protein ions for proteomics studies.
• Metabolomics: Enables CCS-based characterization of small molecules for metabolomics studies.

Methodology:

Computational methods include the Trajectory Method (TM) for simulating ion trajectories in helium or nitrogen buffer gas, parallelization and code optimizations, and approximation-based CCS calculations.