Abstract
Summary: Easy-to-use, open-source, general-purpose programs for modeling a protein structure from inter-atomic distances are needed for modeling from experimental data and refinement of predicted protein structures. OpenMDlr is an open-source Python package for modeling protein structures from pairwise distances between any atoms, and optionally, dihedral angles. We provide a user-friendly input format for harnessing modern biomolecular force fields in an easy-to-install package that can efficiently make use of multiple compute cores.
| Original language | English |
|---|---|
| Pages (from-to) | 3297-3298 |
| Number of pages | 2 |
| Journal | Bioinformatics |
| Volume | 38 |
| Issue number | 12 |
| DOIs | |
| State | Published - Jun 15 2022 |
Funding
This work used resources of the Oak Ridge Leadership Computing Facility, which is a DOE Office of Science User Facility supported under Contract DE-AC05-00OR22725. We thank Jianlin Cheng and group, Christopher Henry and Robert Cottingham Jr. This work was sponsored by the Laboratory Directed Research and Development Program at Oak Ridge National Laboratory, which is managed by UT-Battelle, LLC, for the U.S. Department of Energy (DOE) under Contract No. DE-AC05-00OR22725, and by the Genomic Science program within the US Department of Energy Office of Science, under award number ERKP917.