Title:
Using Python to Create an Integrated Modular Framework for Atomistic Modeling of Molecular StructuresDescription:
Structure models provide information essential to understanding the biological function of molecules. Numerous computational applications, requiring various levels of expertise, have been developed for modeling biomolecular structures. This has led to a disjointed array of modeling tools and techniques, many unapproachable without specific training, and none of which cover the entire workflow of modeling structures that reproduce experimental data. We have leveraged the flexibility of Python to create an open-source application that effectively combines different computational tools and techniques to unify the entire workflow of solving fundamental structural biology and biotechnological problems. The Python environment is suited to this project as it presents a low barrier to entry, enables developers to integrate existing and new applications, allows for leveraging the increased performance of lower level programming languages, and can easily scale from personal to high-performance computing resources. Using the resulting integrated modular framework, researchers with expertise in state-of-the-art experimental techniques have been able to model a variety of biological systems using advanced tools without investing resources into significant computational training. Presenter(s):
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