The structure_file for simulating DNA and the DNase I-DNA complex as mentioned in the article; the simulation_parameters:** Access the simulation parameters (in mdp format) and bond parameters (in itp
The archive "dataset.tar.gz" contains trained models (neural networks), training-, validation- and test-data and selected structures in POSCAR format, obtained in the neural-network-backed evolutionar
Data for the paper "PinMyMetal: A hybrid learning system to accurately model transition metal binding sites in macromolecules" by Huihui Zhang, Juanhong Zhong, Michal Gucwa, Yishuai Zhang, Haojie Ma,