Machine learning simulation data

README.md

This project "A Machine Learning Protocol for Predicting Protein Infrared Spectra" was supported by Prof. Shaul Mukamel(the University of California, Irvine), Prof. Jonathan D. Hirst(University of Nottingham),and Prof.Jun Jiang(University of Science and Technology of China).

Simulation data and code of ML protocl for IR spectra of proteins.

Any researchers who interested in protein spectroscopy can use our ML protcol online service: http://dcaiku.com:12880/platform/first

For the simulation data which including: 
1.    optimization_M06L_b3lyp.tar: ab initio molecular dynamics (AIMD) trajectory and quantum mechanics (QM) data with full input and output files for N-methylacetamide (NMA) ;
2.    CCPVDZ-coupling.tar:QM data with full input and output files for N-acetyl-glycine-N'-methylamide (GLDP); 
3.    MD_protein_2.tar: MD trajectory for 12 proteins with different temperatures;
4.    trp-cage.tgz: MD trajectory for trp-cage;