Title:	QM_data
DNr:	NAISS 2024/23-58
Project Type:	NAISS Small Storage
Principal Investigator:	Louise Persson <louise.persson@kemi.uu.se>
Affiliation:	Uppsala universitet
Duration:	2024-05-02 – 2025-06-01
Classification:	10603
Keywords:

Abstract

Using project naiss2023-22-1235, I am generating QM data of proteins to be used for training an machine learning model. The aim is to train the model to predict the protonation states for electrosprayed proteins, for which experimental data does not exist. The QM data requires a lot of memory to store, and we will need much of it for training this rather complex model.