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1. Learning-Computation-with-Chenggong Learning-Computation-with-Chenggong Public

   Jupyter Notebook 39 9

2. SearchGPT SearchGPT Public

   Use openAI GPT API to enhance search result

   Jupyter Notebook 6

3. pmx_NCMC pmx_NCMC Public

   Add Nonequilibrium Candidate Monte Carlo to pmx free energy calculation

   Jupyter Notebook 2 1

4. Regio--and-stereoselectivity-in-the-CYP450BM3-QMMM Regio--and-stereoselectivity-in-the-CYP450BM3-QMMM Public

   code for my 2020 PCCP paper : Regio- and stereoselectivity in the CYP450BM3-catalyzed hydroxylation of complex terpenoids: a QM/MM study

   Tcl

5. deGrootLab/Sfilter_Cylinder deGrootLab/Sfilter_Cylinder Public

   Potassium Channle Selectivity Filter Counting

   Jupyter Notebook 2

6. deGrootLab/Charge_Scaling_in_Potassium_Channel_Simulations_paper deGrootLab/Charge_Scaling_in_Potassium_Channel_Simulations_paper Public

   Force field and structure file used in Charge Scaling in Potassium Channel Simulations: Conductance, Ion Occupancy, Voltage Response, and Selectivity

   Python 3