Please cite G. Klesse, S. J. Tucker, and M. S. P. Sansom. "Electric Field Induced Wetting of a Hydrophobic Gate in a Model Nanopore Based on the 5-HT3 Receptor Channel." ACS Nano, 2020 if you make use of these scripts in your academic work.
This repository contains scripts for the analysis of the behaviour of water and ions inside nanopores such as ion channels under the influence of an external electric field. In particular, it comprises:
- scripts to identify the passage of ions through a pore in a molecular dynamics trajectory
- scripts to set up and analyse Poisson-Boltzman electrostatics calculation of MD simulation systems
- scripts to perform Bayesian multilevel modelling of the hydration probability of the pore
Details on the algorithms used can be found in the paper cited above and its supporting information.