NanoHUB Jupyter Notebooksfor Research and Education
2023.06.01 Michael Reppert, Purdue University, West Lafayette, IN
Prof. Reppert presents and over view of using nanoHUB Jupyter Notebooks to create applications for teaching chemistry. Also presented is a summary of the notebooks developed by his group.
Jupyter Notebook Tool https://nanohub.org/tools/jupyter70
CHM 372: Two-dimensional Lattice Protein Simulator https://nanohub.org/tools/latticeprotein
CHM372: Probability App https://nanohub.org/tools/chm372probapp
CHM 370: Physical Chemstry Lab Analysis and Visualization https://nanohub.org/tools/chm37301
CHM 676: Molecular Spectroscopy https://nanohub.org/tools/molspec
Amide I Vibrational Spectroscopy Lab https://nanohub.org/tools/amidespec
Photosynthetic Protein Spectroscopy Lab https://nanohub.org/tools/pigmenthunter
Table of Contents:
00:00 NanoHUB Jupyter Notebooks for Research and Education
00:29 What is a Jupyter Notebook?
02:06 Why Notebooks on nanoHUB?
04:53 Education & Outreach
05:00 CHM 372: Lattice Protein Simulator
06:44 CHM 370: Physical Chemstry Lab Analysis and Visualization
08:40 CHM 676: Graduate Molecular Spectroscopy
10:12 Science Outreach: Protein Structure Lab
11:45 Research Computing
12:04 What limits widespread adoption of scientific software packages?
13:17 Application Example: PigmentHunter
15:29 Automated structure preparation
16:40 Excitonic Simulations
17:02 Demo: CHM372 Probability App
17:27 Demo: Photosynthetic Protein Spectroscopy Lab
19:13 Getting Started
19:18 The Jupyter Notebook Tool
19:53 The Jupyter Notebook Tool
20:25 The Jupyter Notebook Tool
21:24 Getting Started: Anatomy of a nanoHUB App
22:46 Getting Started: Using GitHub
22:51 Getting Started: Using GitHub
22:57 Getting Started: Using GitHub
23:41 Getting Started: Using GitHub
24:56 Advanced: Front-end/Back-end Projects
26:19 A word of caution: Data storage
27:34 Conclusions
This presentation and related downloads can be found at: https://nanohub.org/resources/37744
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