The Lancaster Ion Channel Team

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Methods

MD

Molecular dynamics

The dynamics ofthe full system, including ions, water, aminoacids etc, is modelled using 2d Newton's law.

BD

Brownian dynamics

Simulations of the Langevin equation in the potential envolving ion-channel and ion-ion interactions

Statistical theory

Statistical theory

Equilibrium statistical-mechanical and linear response theories are employed to describe conductance and Eisenman selectivity relations. This includes the Grand Canonical Ensemble.

Kinetic and rate theory

Kinetic and rate theory

Rate and differential Chapman-Kolmogorov equations are applied to predict the current through the channel

Fluctuation-enhanced escape

Fluctuation-enhanced escape

Shortage of the pasage time through a fluctuating potential profile

Self-consistent solution

Self-consistent solution

The langevin and the Poisson equations are solved simultaneously to describe the motion of ions in a channel in a self-consistent manner

Finite volume Poisson solver

Finite volume Poisson solver

An effective MATLAB routine to solve the Poisson equation which allows to find electrostatic potentials, currents and forces taking into account sharp spatial variations of the dielectric permittivity