Request to calculate theoretical CCS value

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We calculate theoretical Collisional Cross Section (CCS) values free of charge for academic use. We use the ab initio workflow developed in our group. Example

Allowed calculations:

The workflow has been validated for metabolites of up to 50 atoms. The ANI-2x potential handles the atom types: CHONSFCl. Adducts resulting solely from protonation/deprotonation only have been considered so far.

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Do you authorize that the results of this calculation can be used to build a database of theretical CCS value?

Yes, the results of this calculation can be used to build a database of theoretical CCS value.

No, do not use the results of this requested calculation to build a database of theoretical CCS values.

We will retain a copy of the computation results in the Merz group. We plan to build a database of computed CCS values, which is subject to publication or use to train deep learning models for CCS prediction. If you would like your requested calculations performed on our computational resources to be exempt from use to build tools for the scientific community, please opt out above.