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Characterization of binding kinetics and intracellular signaling of new psychoactive substances targeting cannabinoid receptor using transition-based reweighting method

This repository contains all the scripts and links (box folder) for the necessay files to genarate figures in the manuscript.

Main_Figure_4

  • Main_Figure_4A.py: script for generating bar plot shown in Main Figure 4A.
  • Main_Figure_4B.py: script for generating box plot shown in Main Figure 4B.
  • Main_Figure_4C.py: script for generating box plot shown in Main Figure 4C.
  • Main_Figure_4D.py: script for generating box plot shown in Main Figure 4D.
  • Links for necessary files to generate figures : https://uofi.box.com/s/4lxxdwpj6rf1tcka9yort729lsoww19b

Main_Figure_5

  • Main_Figure_5A.py: script for generating contour free energy plot shown in Main Figure 5A.
  • Main_Figure_5B.py: script for generating contour free energy plot shown in Main Figure 5B.
  • Links for necessary files to generate figures : https://uofi.box.com/s/i6kjcozct79j4brsmmt5htpvq68i33ri

Main_Figure_6

  • Main_Figure_6A.py: script for generating heatmap shown in Main Figure 6A.
  • Main_Figure_6B.py: script for calculating MFPT from TPT shown in Main Figure 6B.
  • Main_Figure_6C.py: script for calculating K-L divergence shown in Main Figure 6C.
  • Links for necessary files to generate figures : https://uofi.box.com/s/nibqvi0spcd4dfs2q6tybhmg5tyb0g4s

Main_Figure_7

  • Main_Figure_7A.py: script for generating heatmap shown in Main Figure 7A.
  • Main_Figure_7B.py: script for calculating MFPT from TPT shown in Main Figure 7B.
  • Main_Figure_7C.py: script for calculating K-L divergence shown in Main Figure 7C.
  • Links for necessary files to generate figures : https://uofi.box.com/s/vn85ycljd3k5tn91rv08jhcg8ra897dr

Main_Figure_8