ArticlePloS one2015
Molecular Dynamics of Channelrhodopsin at the Early Stages of Channel Opening.
Article in PloS one, 2015. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 22 papers.
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Who cites it
22 citing papers in PubMed.
- Multiphoton Absorption Spectra of Channelrhodopsin-2 via Multiscale Simulation Methods.Journal of chemical theory and computation · 2026Article
- Pore-Opening and Ion-Conduction Mechanism in Channelrhodopsins C1C2, ChR2, and iChloC by Computational Electrophysiology and Constant-pH Simulations.Journal of chemical information and modeling · 2025Article
- Structural Insights Into the Opening Mechanism of C1C2 Channelrhodopsin.Journal of the American Chemical Society · 2025Article
- Interaction of Synthetic Cannabinoid Receptor Agonists with Cannabinoid Receptor I: Insights into Activation Molecular Mechanism.International journal of molecular sciences · 2023Article
- Properties of a Single Amino Acid Residue in the Third Transmembrane Domain Determine the Kinetics of Ambient Light-Sensitive Channelrhodopsin.International journal of molecular sciences · 2023Article
- Modeling theRSC advances · 2022Article
- Article
- Development of an optogenetic gene sensitive to daylight and its implications in vision restoration.NPJ Regenerative medicine · 2021Article
- Channelrhodopsin C1C2: Photocycle kinetics and interactions near the central gate.Biophysical journal · 2021Article
- The effect on ion channel of different protonation states of E90 in channelrhodopsin-2: a molecular dynamics simulation.RSC advances · 2021Article
- Structure-Function Relationship of Channelrhodopsins.Advances in experimental medicine and biology · 2021Review
- Gate-keeper of ion transport-a highly conserved helix-3 tryptophan in a channelrhodopsin chimera, C1C2/ChRWR.Biophysics and physicobiology · 2020Article
- Quantum Mechanical and Molecular Mechanics Modeling of Membrane-Embedded Rhodopsins.The Journal of membrane biology · 2019Review
- Formation Mechanism of Ion Channel in Channelrhodopsin-2: Molecular Dynamics Simulation and Steering Molecular Dynamics Simulations.International journal of molecular sciences · 2019Article
- An Atomistic Model of a Precursor State of Light-Induced Channel Opening of Channelrhodopsin.Biophysical journal · 2018Article
- Molecular Dynamics Simulation for All.Neuron · 2018Review
- Implications for the impairment of the rapid channel closing of Proteomonas sulcata anion channelrhodopsin 1 at high ClScientific reports · 2018Article
- Article
- Retinal isomerization and water-pore formation in channelrhodopsin-2.Proceedings of the National Academy of Sciences of the United States of America · 2018Article
- Mechanism by which water and protein electrostatic interactions control proton transfer at the active site of channelrhodopsin.PloS one · 2018Article
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Authors and funding
10 authors.
Funding
Abstract
Channelrhodopsin (ChR) is a light-gated cation channel that responds to blue light. Since ChR can be readily expressed in specific neurons to precisely control their activities by light, it has become a powerful tool in neuroscience. Although the recently solved crystal structure of a chimeric ChR, C1C2, provided the structural basis for ChR, our understanding of the molecular mechanism of ChR still remains limited. Here we performed electrophysiological analyses and all-atom molecular dynamics (MD) simulations, to investigate the importance of the intracellular and central constrictions of the ion conducting pore observed in the crystal structure of C1C2. Our electrophysiological analysis revealed that two glutamate residues, Glu122 and Glu129, in the intracellular and central constrictions, respectively, should be deprotonated in the photocycle. The simulation results suggested that the deprotonation of Glu129 in the central constriction leads to ion leakage in the ground state, and implied that the protonation of Glu129 is important for preventing ion leakage in the ground state. Moreover, we modeled the 13-cis retinal bound; i.e., activated C1C2, and performed MD simulations to investigate the conformational changes in the early stage of the photocycle. Our simulations suggested that retinal photoisomerization induces the conformational change toward channel opening, including the movements of TM6, TM7 and TM2. These insights into the dynamics of the ground states and the early photocycle stages enhance our understanding of the channel function of ChR.
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