Ion-Induced Dipole Interactions Matter in Metadynamics Simulation of Transition Metal Ion Transporters.

ABSTRACT: Metal transporters play crucial roles in the homeostasis and detoxification of beneficial and toxic metals in the human body. Due to experimental limitations in studying some metal transporters, numerous simulation studies have been conducted to understand the mechanisms of metal transport. However, studying the transport of divalent metal ions across the plasma membrane by metal transporters has been challenging with traditional molecular dynamics (MD) simulations. The metal ions often become trapped inside the transporter due to encountering high energy barriers during the transport process. In this study, we combined a recently developed metadynamics setup, known as well-tempered (WT) volume-based MTD, with the 12-6-4 Lennard-Jones (LJ) model representing transition metal-His/Asp/Glu si

SUBMITTER: Jafari M 

PROVIDER: S-EPMC12020355 | biostudies-literature | 2025 Apr

REPOSITORIES: biostudies-literature