Theoretical perspectives on biological machines

ML Mugnai, C Hyeon, M Hinczewski… - Reviews of Modern Physics, 2020 - APS
Many biological functions are executed by molecular machines, which like man-made
motors are powered by chemical energy, released by adenosine triphosphate hydrolysis …

Probing the allosteric inhibition mechanism of a spike protein using molecular dynamics simulations and active compound identifications

Q Wang, L Wang, Y Zhang, XL Zhang… - Journal of Medicinal …, 2021 - ACS Publications
The receptor recognition of the novel coronavirus SARS-CoV-2 relies on the “down-to-up”
conformational change in the receptor-binding domain (RBD) of the spike (S) protein …

Computational modeling of dynein motor proteins at work

M Dutta, B Jana - Chemical Communications, 2021 - pubs.rsc.org
Along with various experimental methods, a combination of theoretical and computational
methods is essential to explore different length-scale and time-scale processes in the …

Regulatory mechanisms of the dynein-2 motility by post-translational modification revealed by MD simulation

S Kubo, KH Bui - Scientific reports, 2023 - nature.com
Intraflagellar transport for ciliary assembly and maintenance is driven by dynein and
kinesins specific to the cilia. It has been shown that anterograde and retrograde transports …

Self-organized networks: Darwinian evolution of dynein rings, stalks, and stalk heads

JC Phillips - Proceedings of the National Academy of …, 2020 - National Acad Sciences
Cytoskeletons are self-organized networks based on polymerized proteins: actin, tubulin,
and driven by motor proteins, such as myosin, kinesin, and dynein. Their positive Darwinian …

Moving in the mesoscale: Understanding the mechanics of cytoskeletal molecular motors by combining mesoscale simulations with imaging

MSC Gravett, RC Cocking, AP Curd… - Wiley …, 2022 - Wiley Online Library
Rapid advances in experimental biophysical techniques are generating a wealth of
information about the mechanical operation of the cellular cytoskeleton and its motors …

Mechanistic basis of propofol-induced disruption of kinesin processivity

M Dutta, SP Gilbert, JN Onuchic… - Proceedings of the …, 2021 - National Acad Sciences
Propofol is a widely used general anesthetic to induce and maintain anesthesia, and its
effects are thought to occur through impact on the ligand-gated channels including the …

How cytoplasmic dynein couples ATP hydrolysis cycle to diverse stepping motions: kinetic modeling

S Kubo, T Shima, S Takada - Biophysical Journal, 2020 - cell.com
Cytoplasmic dynein is a two-headed molecular motor that moves to the minus end of a
microtubule by ATP hydrolysis free energy. By employing its two heads (motor domains) …

Effect of flagellar beating pattern on sperm rheotaxis and boundary-dependent navigation

M Zaferani, F Javi, A Mokhtare, A Abbaspourrad - BioRxiv, 2020 - biorxiv.org
The study of navigational mechanisms used by mammalian sperm inside a
microenvironment yields better understanding of sperm locomotion during the insemination …

Key residue on cytoplasmic dynein for asymmetric unbinding and unidirectional movement along microtubule

S Kubo, T Shima, T Kon, S Takada - bioRxiv, 2022 - biorxiv.org
Cytoplasmic dynein 1 is almost exclusively responsible for intracellular transport toward the
minus-end of microtubules in animal cells. One of the key factors for the unidirectional …