Two-pore domain channels control cell excitability by modulating background potassium currents in response to several physicochemical stimuli. Thanks to the many crystal structures available, the TRAAK channel is one of the most studied, but little is known about its functional dynamics. Here, we explore TRAAK functionality complementing molecular dynamics with Brownian dynamics in a multiscale-modeling framework. We identify potential states of the channel that can prevent ion conduction, and we demonstrate that the suppression of currents is consistent with the presence of lipids inside the cavity.
Multiscale Simulations of a Two-Pore Potassium Channel / Masetti, Matteo; Berti, Claudio; Ocello, Riccardo; Di Martino, Giovanni Paolo; Recanatini, Maurizio; Fiegna, Claudio; Cavalli, Andrea. - In: JOURNAL OF CHEMICAL THEORY AND COMPUTATION. - ISSN 1549-9618. - ELETTRONICO. - 12:12(2016), pp. 5681-5687. [10.1021/acs.jctc.6b00972]
Multiscale Simulations of a Two-Pore Potassium Channel
MASETTI, MATTEO;OCELLO, RICCARDO;RECANATINI, MAURIZIO;FIEGNA, CLAUDIO;CAVALLI, ANDREA
2016
Abstract
Two-pore domain channels control cell excitability by modulating background potassium currents in response to several physicochemical stimuli. Thanks to the many crystal structures available, the TRAAK channel is one of the most studied, but little is known about its functional dynamics. Here, we explore TRAAK functionality complementing molecular dynamics with Brownian dynamics in a multiscale-modeling framework. We identify potential states of the channel that can prevent ion conduction, and we demonstrate that the suppression of currents is consistent with the presence of lipids inside the cavity.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
