Calculations of the solvation energetics for a Na+ ion inside the Gramicidin A channel and in water are presented. The protein dipoles Langevin dipoles (PDLD) method is used to obtain an electrostatic free energy profile for ion permeation through the channel. To gauge the quality of the PDLD results the solvation free energy of a Na+ ion in water and in the center of the channel is also calculated using free energy perturbation (FEP) simulations. The effect of the polarisability of the surrounding lipid membrane is taken into account by representing the membrane by a large grid of polarisable point dipoles. The two methods give similar solvation energies in the interior of the channel and these are less than 5 kcal/mol above the solvation ...
Molecular dynamics studies for the voltage-driven transport of the alkali metal ions lithium, sodium...
This work describes a molecular dynamics study of ion-water and ion-polypeptide correlation in a mod...
A 6-12-1 atom-atom pair potential for the interaction of a Na+ion with gramicidin A (GA) has been de...
Calculations of the solvation energetics for a Na+ ion inside the Gramicidin A channel and in water ...
A model calculation is carried out to study the potential energy profile of a sodium ion with severa...
The influence of a gramicidin-like channel former on ion free energy barriers is studied using Monte...
The potential of mean force for Na+ and K+ ions as a function of position in the interior of a perio...
Using an electrostatic model for the pore and membrane region in a gramicidinlike channel, the effec...
The free energy governing K+ conduction through gramicidin A channels is characterized by using over...
The structural and thermodynamic factors responsible for the singly and doubly occupied saturation s...
AbstractWe investigate the validity of continuum electrostatics in the gramicidin A channel using a ...
The reaction path and free energy profile of Na+ were computed in the interior of the channel protei...
AbstractIon permeation through the gramicidin channel is studied using a model that circumvents two ...
AbstractIt was recently demonstrated that significant local deformations of biological membranes tak...
The electrostatic energy profile of one, two, or three ions in an aqueous channel through a lipid me...
Molecular dynamics studies for the voltage-driven transport of the alkali metal ions lithium, sodium...
This work describes a molecular dynamics study of ion-water and ion-polypeptide correlation in a mod...
A 6-12-1 atom-atom pair potential for the interaction of a Na+ion with gramicidin A (GA) has been de...
Calculations of the solvation energetics for a Na+ ion inside the Gramicidin A channel and in water ...
A model calculation is carried out to study the potential energy profile of a sodium ion with severa...
The influence of a gramicidin-like channel former on ion free energy barriers is studied using Monte...
The potential of mean force for Na+ and K+ ions as a function of position in the interior of a perio...
Using an electrostatic model for the pore and membrane region in a gramicidinlike channel, the effec...
The free energy governing K+ conduction through gramicidin A channels is characterized by using over...
The structural and thermodynamic factors responsible for the singly and doubly occupied saturation s...
AbstractWe investigate the validity of continuum electrostatics in the gramicidin A channel using a ...
The reaction path and free energy profile of Na+ were computed in the interior of the channel protei...
AbstractIon permeation through the gramicidin channel is studied using a model that circumvents two ...
AbstractIt was recently demonstrated that significant local deformations of biological membranes tak...
The electrostatic energy profile of one, two, or three ions in an aqueous channel through a lipid me...
Molecular dynamics studies for the voltage-driven transport of the alkali metal ions lithium, sodium...
This work describes a molecular dynamics study of ion-water and ion-polypeptide correlation in a mod...
A 6-12-1 atom-atom pair potential for the interaction of a Na+ion with gramicidin A (GA) has been de...