At HighChem, we follow the latest computational chemistry and cheminformatics trends in the field of prediction and interpretation of fragmentation reactions in mass spectrometry. The results obtained from high-level theory calculations such as DFT, MP2 and coupled clusters, allow us to study the thermodynamics and kinetics of observed processes, and thus predict the relevant fragmentation pathways.
To satisfy the computational demands of our intense molecular simulations, we operate in our dedicated server facility a supercomputer; a Linux-based cluster comprising the latest Intel® multi-core processor-based system. Several hundreds of CPU cores, along with high performance GPU units, provide raw computing power comparable with similar advanced chemistry-oriented computer centers.
The utilized methodologies encompass conformational sampling, geometry optimizations, vibration calculations, molecular dynamics, reaction coordinate evaluation, and transition state localization. With regard to the level of theory, we use empirical, semi-empirical, DFT, and beyond-HF methods in a combined approach for optimal use of computational resources.