/track_waters

Wehrhan, L., Leppkes, J., Dimos, N., Loll, B., Koksch, B., & Keller, B. G. (2022). "Water Network in the Binding Pocket of Fluorinated BPTI–Trypsin Complexes─ Insights from Simulation and Experiment." The Journal of Physical Chemistry B, 126(48), 9985-9999. https://doi.org/10.1021/

Primary LanguagePython

this repository contains supporting information to our publication: Wehrhan, L., Leppkes, J., Dimos, N., Loll, B., Koksch, B., & Keller, B. G. (2022). "Water Network in the Binding Pocket of Fluorinated BPTI–Trypsin Complexes─ Insights from Simulation and Experiment." The Journal of Physical Chemistry B, 126(48), 9985-9999. https://doi.org/10.1021/acs.jpcb.2c05496

track_s1_water

What is this?

This is the code for analyzing the dynamics and h-bonds of S1 pocket waters.