Computational Advances of Protein/Neurotransmitter-membrane Interactions Involved in Vesicle Fusion and Neurotransmitter Release

Minmin Xue; Yuwei Cao; Chun Shen; Wanlin Guo

doi:10.1016/j.jmb.2022.167818

Computational Advances of Protein/Neurotransmitter-membrane Interactions Involved in Vesicle Fusion and Neurotransmitter Release

J Mol Biol. 2023 Jan 15;435(1):167818. doi: 10.1016/j.jmb.2022.167818. Epub 2022 Sep 8.

Authors

Minmin Xue¹, Yuwei Cao², Chun Shen³, Wanlin Guo⁴

Affiliations

¹ Key Laboratory for Intelligent Nano Materials and Devices of Ministry of Education, State Key Laboratory of Mechanics and Control of Mechanical Structures, and Institute for Frontier Science, Nanjing University of Aeronautics and Astronautics, Nanjing 210016, China.
² State Key Laboratory of Tribology, Department of Mechanical Engineering, Tsinghua University, Beijing, China.
³ Key Laboratory for Intelligent Nano Materials and Devices of Ministry of Education, State Key Laboratory of Mechanics and Control of Mechanical Structures, and Institute for Frontier Science, Nanjing University of Aeronautics and Astronautics, Nanjing 210016, China. Electronic address: shenchun11@nuaa.edu.cn.
⁴ Key Laboratory for Intelligent Nano Materials and Devices of Ministry of Education, State Key Laboratory of Mechanics and Control of Mechanical Structures, and Institute for Frontier Science, Nanjing University of Aeronautics and Astronautics, Nanjing 210016, China; State Key Laboratory of Tribology, Department of Mechanical Engineering, Tsinghua University, Beijing, China. Electronic address: wlguo@nuaa.edu.cn.

PMID: 36089056
DOI: 10.1016/j.jmb.2022.167818

Abstract

Vesicle fusion is of crucial importance to neuronal communication at neuron terminals. The exquisite but complex fusion machinery for neurotransmitter release is tightly controlled and regulated by protein/neurotransmitter-membrane interactions. Computational 'microscopies', in particular molecular dynamics simulations and related techniques, have provided notable insight into the physiological process over the past decades, and have made enormous contributions to fields such as neurology, pharmacology and pathophysiology. Here we review the computational advances of protein/neurotransmitter-membrane interactions related to presynaptic vesicle-membrane fusion and neurotransmitter release, and outline the in silico challenges ahead for understanding this important physiological process.

Keywords: lipid membranes; molecular simulations; neurotransmitter release; presynaptic proteins; vesicle fusion.

Publication types

Review
Research Support, Non-U.S. Gov't

MeSH terms

Computational Biology
Membrane Fusion*
Neurotransmitter Agents* / metabolism
Presynaptic Terminals* / physiology
Synaptic Transmission* / physiology
Synaptic Vesicles*

Substances

Neurotransmitter Agents