Tracking Internal Frames of Reference for Consistent Molecular Distribution Functions
In molecular analysis, spatial distribution functions (SDF) are fundamental instruments in answering questions related to spatial occurrences and relations of atomic structures over time. Given a molecular trajectory, SDFs can, for example, reveal the occurrence of water in relation to particular st...
| Veröffentlicht in: | IEEE transactions on visualization and computer graphics. - 1996. - 28(2022), 9 vom: 01. Sept., Seite 3126-3137 |
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| Weitere Verfasser: | , , , |
| Format: | Online-Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2022
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| Zugriff auf das übergeordnete Werk: | IEEE transactions on visualization and computer graphics |
| Schlagworte: | Journal Article Research Support, Non-U.S. Gov't DNA 9007-49-2 |
| Zusammenfassung: | In molecular analysis, spatial distribution functions (SDF) are fundamental instruments in answering questions related to spatial occurrences and relations of atomic structures over time. Given a molecular trajectory, SDFs can, for example, reveal the occurrence of water in relation to particular structures and hence provide clues of hydrophobic and hydrophilic regions. For the computation of meaningful distribution functions, the definition of molecular reference structures is essential. Therefore we introduce the concept of an internal frame of reference (IFR) for labeled point sets that represent selected molecular structures, and we propose an algorithm for tracking the IFR over time and space using a variant of Kabsch's algorithm. This approach lets us generate a consistent space for the aggregation of the SDF for molecular trajectories and molecular ensembles. We demonstrate the usefulness of the technique by applying it to temporal molecular trajectories as well as ensemble datasets. The examples include different docking scenarios with DNA, insulin, and aspirin |
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| Beschreibung: | Date Completed 02.08.2022 Date Revised 10.09.2022 published: Print-Electronic Citation Status MEDLINE |
| ISSN: | 1941-0506 |
| DOI: | 10.1109/TVCG.2021.3051632 |