Using Machine Learning to Analyze Molecular Dynamics Simulations of Biomolecules
Year: 2025
Type: article
Abstract: This repository contains the input files required to conduct the tutorial outlined in the corresponding manuscript. The contents of this repository are as follows: Tutorial.ipynbinput-files├── cov1pairs_resids.15.txt: Text file of residue pairs for SARS-CoV and ACE2├── cov2pairs_resids.15.txt: Text file of residue pairs for SARS-CoV-2 and ACE2├── cropped_cov1_run1.npy: File containing pairwise distances for the first replica of SARS-CoV├── cropped_cov1_run2.npy: File containing pairwise distances for the second replica of SARS-CoV├── cropped_cov2_run1.npy: File containing pairwise distances for the first replica of SARS-CoV-2├── cropped_cov2_run1.npy: File containing pairwise distances for the second replica of SARS-CoV-2
Authors: Brownless, Alfie-Louise, Gumbart, James C., Rheaume, Elisa, Kuo, Katie, Kamerlin, Shina Caroline Lynn
Institutions: Georgia Institute of Technology, Uppsala University
Language: English
Subfield: Molecular Biology
Domain: Life Sciences
Open Access status: green
OpenAlex ID: W6911950082
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