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Structure, energetics, and dynamics of lipid-protein interactions: A molecular dynamics study of the gramicidin A channel in a DMPC bilayer.
Structure and dynamics of a proton wire: a theoretical study of H+ translocation along the single-file water chain in the gramicidin A channel.
Structure and dynamics of an amphiphilic peptide in a lipid bilayer: a molecular dynamics study.
Free energy profiles for H+ conduction along hydrogen-bonded chains of water molecules.
Ion transport in a model gramicidin channel. Structure and thermodynamics.
A combined molecular dynamics and diffusion model of single proton conduction through gramicidin.
Molecular dynamics of the KcsA K(+) channel in a bilayer membrane.
Functional interactions in bacteriorhodopsin: a theoretical analysis of retinal hydrogen bonding with water.
A molecular dynamics study of gating in dioxolane-linked gramicidin A channels.
Thermodynamic stability of water molecules in the bacteriorhodopsin proton channel: a molecular dynamics free energy perturbation study.
Computational Studies of Ion Channels