Jana Shen Lab
- 7 followers
- United States of America
- https://www.computchem.org/
- @JanaShenLab
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CpHMD-Tutorial
CpHMD-Tutorial PublicGithub repository for the LiveCoMS tutorial of the continuous constant pH molecular dynamics method
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mOR_fentanyls
mOR_fentanyls PublicInput and analysis scripts for the paper "Structure-Kinetics Relationships of Opioids from Metadynamics and Machine Learning"
Jupyter Notebook 1
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Afatinib_reaction_mechanism
Afatinib_reaction_mechanism PublicQM/MM simulations of the afatinib reaction with EGFR.
Rich Text Format 1
Repositories
- CpHMD_ff_comparison Public
JanaShenLab/CpHMD_ff_comparison’s past year of commit activity - Mpro_H172Y Public
Data and scripts related to the paper "An Integrative Approach to Dissect the Drug Resistance Mechanism of the H172Y Mutation of SARS-CoV-2 Main Protease"
JanaShenLab/Mpro_H172Y’s past year of commit activity - Michael_Acceptor_Reactivity Public
JanaShenLab/Michael_Acceptor_Reactivity’s past year of commit activity
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