Residue Interaction Network-based ResidUe Selector (RINRUS) is a QM-cluster model building tool for biomolecular systems. Starting from a raw PDB file, after running a series of preparation tasks, the tool will
- select important residues for chemical reactions, and
- generate trimmed PDB files and corresponding quantum chemical input files
RINRUS is the first tool available that performs automated and algorithmic trimming and capping of enzyme models. Reproducibility is embedded into the model construction workflow, setting new community standards.
A software review paper is in preparation. For now, the best way to acknowledge RINRUS is to cite: DOI: 10.1016/j.bpj.2021.07.029, DOI: 10.1016/bs.arcc.2024.10.002 and DOI: 10.1039/D3CP06100K
The development of RINRUS has been supported by the National Science Foundation Division of Biological Infrastructure (CAREER BIO-1846408) and the Department of Energy Basic Energy Sciences (SBIR DE-SC0021568).