title: Electric fingerprint of voltage sensor domains.
abstract: A dynamic transmembrane voltage field has been suggested as an intrinsic element in voltage sensor (VS) domains. Here, the dynamic field contribution to the VS energetics was analyzed via electrostatic calculations applied to a number of atomistic structures made available recently. We find that the field is largely static along with the molecular motions of the domain, and more importantly, it is minimally modified across VS variants. This finding implies that sensor domains transfer approximately the same amount of gating charges when moving the electrically charged S4 helix between fixed microscopic configurations. Remarkably, the result means that the observed operational diversity of the domain, including the extension, rate, and voltage dependence of the S4 motion, as dictated by the free energy landscape theory, must be rationalized in terms of dominant variations of its chemical free energy.
authors.affiliation: Laboratório de Biologia Teórica e Computacional, Departamento de Biologia Celular, Universidade de Brasília, DF 70910-900, Brasília, Brazil.
authors.forename: Caio S
authors.initials: CS
authors.lastname: Souza
authors.affiliation: Laboratório de Biologia Teórica e Computacional, Departamento de Biologia Celular, Universidade de Brasília, DF 70910-900, Brasília, Brazil.
authors.forename: Cristiano
authors.initials: C
authors.lastname: Amaral
authors.affiliation: Laboratório de Biologia Teórica e Computacional, Departamento de Biologia Celular, Universidade de Brasília, DF 70910-900, Brasília, Brazil treptow@unb.br.
authors.forename: Werner
authors.initials: W
authors.lastname: Treptow
keywords: electrostatics; free energy; ion channel; molecular dynamics; voltage sensor