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Simulation on mechanochemical coupling of rotary biomotors F1 and V1 |
| Liqiang Dai(戴立强)1, Yao-Gen Shu(舒咬根)1,†, and Zhong-Can Ouyang(欧阳钟灿)2,‡ |
1 Wenzhou Institute, University of Chinese Academy of Sciences, Wenzhou 325000, China;
2 Institute of Theoretical Physics, Chinese Academy of Sciences, Beijing 100190, China |
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Abstract The F$_1$-ATPase and V$_1$-ATPase are rotary biomotors. Alignment of their amino acid sequences, which originate from bovine heart mitochondria (1BMF) and Enterococcus hirae (3VR6), respectively, demonstrates that the segment forming the ATP catalytic pocket is highly conserved. Single-molecule experiments, however, have revealed subtle differences in efficiency between the F$_1$ and V$_1$ motors. Here, we perform both atomistic and coarse-grained molecular dynamics simulations to investigate the mechanochemical coupling and coordination in F$_1$ and V$_1$ ATPase. Our results show that the correlation between conformational changes in F$_1$ is stronger than that in V$_1$, indicating that the mechanochemical coupling in F$_1$ is tighter than in V$_1$. Moreover, the unidirectional rotation of F$_1$ is more processive than that of V$_1$, which accounts for the higher efficiency observed in F$_1$ and explains the occasional backward steps detected in single-molecule experiments on V$_1$.
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Received: 01 October 2025
Revised: 17 November 2025
Accepted manuscript online: 02 December 2025
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PACS:
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87.16.Nn
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(Motor proteins (myosin, kinesin dynein))
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87.15.ap
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(Molecular dynamics simulation)
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87.15.hp
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(Conformational changes)
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| Fund: This work was supported by the National Natural Science Foundation of China (Grant Nos. 22193032 and 32401033) and the Research Fund of Wenzhou Institute, Chinese Academy of Sciences (Grant Nos. WIUCASQD2020009, WIUCASQD2023005, XSZD2024004, 2021HZSY0061, and WIUCASICTP2022). |
Corresponding Authors:
Yao-Gen Shu, Zhong-Can Ouyang
E-mail: shuyaogen@ucas.ac.cn;oy@itp.ac.cn
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Cite this article:
Liqiang Dai(戴立强), Yao-Gen Shu(舒咬根), and Zhong-Can Ouyang(欧阳钟灿) Simulation on mechanochemical coupling of rotary biomotors F1 and V1 2026 Chin. Phys. B 35 028702
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