Add to ORKGA 6-12-1 atom-atom pair potential for the interaction of a Na+ion with gramicidin A (GA) has been derived from ab initio SCF calculations on the intermolecular interaction energies between one Na+ion and GA molecular fragments. This potential has been used to obtain iso-energy maps, which in turn provide an energy profile of the Na+ion in the GA channel. We have applied this potential in Monte Carlo simulations in order to obtain i) the number of water molecules which can be placed inside the GA channel and ii) the hydration structures of the GA channel in the presence of one Na+ion
AbstractWe investigate the validity of continuum electrostatics in the gramicidin A channel using a ...
The free energy governing K+ conduction through gramicidin A channels is characterized by using over...
AbstractThe impact on the cation-transport free-energy profile of replacing the C-terminal ethanolam...
A 6-12-1 atom-atom pair potential for the interaction of a Na+ion with gramicidin A (GA) has been de...
Using Urry's gramicidin A (GA) atomic coordinates and ab into calculations, the interaction energies...
A model calculation is carried out to study the potential energy profile of a sodium ion with severa...
The potential of mean force for Na+ and K+ ions as a function of position in the interior of a perio...
The structural and thermodynamic factors responsible for the singly and doubly occupied saturation s...
AbstractThe effect of the conformational freedom of the ethanolamine tail of gramicidin A on the ene...
The valence selectivity of the gramicidin channel is examined using computer simulations based on at...
The reaction path and free energy profile of Na+ were computed in the interior of the channel protei...
The location of the main binding site for sodium in the gramicidin A (GA) channel was investigated w...
Molecular dynamics calculations in which all atoms were allowed to move were performed on a water-fi...
Calculations of the solvation energetics for a Na+ ion inside the Gramicidin A channel and in water ...
The free energy profiles for four organic cations in right-handed single-helix gramicidin A dimers w...
AbstractWe investigate the validity of continuum electrostatics in the gramicidin A channel using a ...
The free energy governing K+ conduction through gramicidin A channels is characterized by using over...
AbstractThe impact on the cation-transport free-energy profile of replacing the C-terminal ethanolam...
A 6-12-1 atom-atom pair potential for the interaction of a Na+ion with gramicidin A (GA) has been de...
Using Urry's gramicidin A (GA) atomic coordinates and ab into calculations, the interaction energies...
A model calculation is carried out to study the potential energy profile of a sodium ion with severa...
The potential of mean force for Na+ and K+ ions as a function of position in the interior of a perio...
The structural and thermodynamic factors responsible for the singly and doubly occupied saturation s...
AbstractThe effect of the conformational freedom of the ethanolamine tail of gramicidin A on the ene...
The valence selectivity of the gramicidin channel is examined using computer simulations based on at...
The reaction path and free energy profile of Na+ were computed in the interior of the channel protei...
The location of the main binding site for sodium in the gramicidin A (GA) channel was investigated w...
Molecular dynamics calculations in which all atoms were allowed to move were performed on a water-fi...
Calculations of the solvation energetics for a Na+ ion inside the Gramicidin A channel and in water ...
The free energy profiles for four organic cations in right-handed single-helix gramicidin A dimers w...
AbstractWe investigate the validity of continuum electrostatics in the gramicidin A channel using a ...
The free energy governing K+ conduction through gramicidin A channels is characterized by using over...
AbstractThe impact on the cation-transport free-energy profile of replacing the C-terminal ethanolam...