Atomistic modeling and molecular dynamics analysis of human Ca(v)1.2 channel using external electric field and ion pulling simulations

摘要

Background: Human Ca(v)1.2 (hCav1.2), a calcium selective voltage-gated channel, plays important roles in normal cardiac and neuronal functions. Calcium influx and gating mechanisms leading to the activation of hCa(v)1.2 are critical for its functionalities. Lack of an experimentally resolved structure of hCa(v)1.2 remains a significant impediment in molecular-level understanding of this channel. This work focuses on building atomistic hCa(v)1.2 model and studying calcium influx using computational approaches.