Tao Jiang, Po-Chao Wen, Noah Trebesch, Zhiyu Zhao, Shashank Pant, Karan Kapoor,
Mrinal Shekhar, and Emad Tajkhorshid.
Computational dissection of membrane transport at a microscopic
level.
Trends in Biochemical Sciences, 45:202-216, 2020.
(PMC: PMC7024014)
JIAN2020-ET
Membrane transporters are key gatekeeper proteins at cellular
membranes that closely control the traffic of materials. Their function
relies on structural rearrangements of varying degrees that facilitate
substrate translocation across the membrane. Characterizing these
functionally important molecular events at a microscopic level is key to
our understanding of membrane transport, yet challenging to achieve
experimentally. Recent advances in simulation technology and computing
power have rendered molecular dynamics (MD) simulation a powerful
biophysical tool to investigate a wide range of dynamical events
spanning multiple spatial and temporal scales. Here, we review recent
studies of diverse membrane transporters using computational methods,
with an emphasis on highlighting the technical challenges, key lessons
learnt, and new opportunities to illuminate transporter structure and
function.
