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The European High Performance Computing Joint Undertaking (EuroHPC JU)

SLIGHT – QM/MM Simulation of the LIGHT induced gating mechanism of the bistable jumping spider rhodopsin-1 for optogenetic applications

Awarded Resources (in node hours)
MareNostrum 5 ACC
System Partition
1 May 2024 - 30 April 2025
Allocation Period

Optogenetics uses light to control the activity of specific cells, and it has revolutionised neuroscience research. Genetically modified cells express light-sensitive proteins called opsins, which are activated when exposed to light of a specific wavelength.

Recent studies have used optogenetics to manipulate neural circuits involved in memory formation and study the mechanisms of neurological diseases. However, delivering light to specific areas of the brain and ensuring the safety of the technique in humans remains challenging.

The SLIGHT project aims to improve optogenetic actuation through computer simulations. The project focuses on understanding and engineering the mechanisms of light transduction in the bistable jumping spider rhodopsin-1 (JSR1), which exhibits unique properties among other opsins. By calculating the minimal free-energy path for light-induced isomerization of the retinal chromophore, the project aims to gain a better understanding of JSR1 activation and to develop new optogenetic tools for biological research and treatments for diseases.

The project involves significant scientific and computational challenges and requires Tier-0 HPC infrastructure. In the second year, the project plans to engineer a JSR1-based optogenetic actuator triggered by a two-photon mechanism at different frequencies for forward and backward isomerization processes.