ArticlePhysical chemistry chemical physics : PCCP2021
Mechanistic analysis of light-driven overcrowded alkene-based molecular motors by multiscale molecular simulations.
Article in Physical chemistry chemical physics : PCCP, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 6 papers.
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Who cites it
6 citing papers in PubMed.
- Surface-Decoupled Altitudinal and Azimuthal Triptycene-Fused Tetrapodal Molecular Motors.Angewandte Chemie (International ed. in English) · 2026Article
- Perspective on Theoretical Modeling of Soft Molecular Machines and Devices: A Fusion of Data-Driven Approaches with Traditional Computational Chemistry Algorithms.ChemistryOpen · 2025Article
- Computational Study on the Dynamics of a Bis(benzoxazole)-Based Overcrowded Alkene.The journal of physical chemistry. A · 2025Article
- Excited State Dynamics in Unidirectional Photochemical Molecular Motors.Journal of the American Chemical Society · 2024Review
- Excited-State Dynamics Simulations of a Light-Driven Molecular Motor in Solution.The journal of physical chemistry. A · 2023Article
- Absolute binding free energy calculations improve enrichment of actives in virtual compound screening.Scientific reports · 2022Article
Corrections and comments
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Authors and funding
2 authors.
Funding
Abstract
We analyze light-driven overcrowded alkene-based molecular motors, an intriguing class of small molecules that have the potential to generate MHz-scale rotation rates. The full rotation process is simulated at multiple scales by combining quantum surface-hopping molecular dynamics (MD) simulations for the photoisomerization step with classical MD simulations for the thermal helix inversion step. A Markov state analysis resolves conformational substates, their interconversion kinetics, and their roles in the motor's rotation process. Furthermore, motor performance metrics, including rotation rate and maximal power output, are computed to validate computations against experimental measurements and to inform future designs. Lastly, we find that to correctly model these motors, the force field must be optimized by fitting selected parameters to reference quantum mechanical energy surfaces. Overall, our simulations yield encouraging agreement with experimental observables such as rotation rates, and provide mechanistic insights that may help future designs.
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Registered trials
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