bkellerlab/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/

Python