The role of pH in mediating physical and chemical transitions is increasingly recognized as a key component in cellular processes. Proton equilibrium, associated with the change in protonation state of amino acid residues, influences both the structure and properties of proteins. In membrane systems, because of the generally lower dielectric behavior of the lipid tails, pH-sensitive residues are anticipated to have altered pH equilibrium, which is often utilized to mediate information transport. In this talk we will discuss recent extensions of the constant pH molecular dynamics approaches to treat proton equilibrium for proteins in membrane environments. We will illustrate the ability of this approach to recapitulate pH dependent transmembrane peptide tilt as well as discuss recent applications to understanding the mechanism of protein transport in the M2 channel of the influenza virus.

Proton equilibrium in membrane systems

248th National Meeting (2014)

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