KinImmerse: Macromolecular VR for NMR ensembles

The Syzygy open-source toolkit for VR software was used to write the KinImmerse program, which translates the molecular capabilities of the kinemage graphics format into software for display and manipulation in the DiVE (Duke immersive Virtual Environment) or other VR system. KinImmerse is supported by the flexible display construction and editing features in the KiNG kinemage viewer and it implements new forms of user interaction in the DiVE.In addition to molecular visualizations and navigation, KinImmerse provides a set of research tools for manipulation, identification, co-centering of multiple models, free-form 3D annotation, and output of results. The molecular research test case analyzes the local neighborhood around an individual atom within an ensemble of nuclear magnetic resonance (NMR) models, enabling immersive visual comparison of the local conformation with the local NMR experimental data, including target curves for residual dipolar couplings (RDCs).The promise of KinImmerse for production-level molecular research in the DiVE is shown by the locally co-centered RDC visualization developed there, which gave new insights now being pursued in wider data analysis.3D molecular structures and their visualizations are central to the progress of biology and medicine in the last century, which has steadily followed our ability to observe finer and finer biomolecular detail and then integrate it to higher levels of structural complexity. Although the information-storage capability of DNA arises from its sequence and the specificity of its base pairing, almost all other biological functions (catalysis, gene expression, specific binding, cellular structure, growth, signaling, mobility, etc.) are due to the detailed 3D structural relationships between the atoms of protein and nucleic acid molecules. Knowing those structural relationships is essential to understanding our own, and all the rest of, biology.Just as 3D structure is central to biomolecular function, 3D