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Transition State Theory for Dissociation of Dynamic Bonding Networks.
Eric V Anslyn1, Dmitrii E Makarov1,2
1Department of Chemistry, University of Texas at Austin, Austin, Texas 78712, United States.
Journal of Chemical Theory and Computation
|February 4, 2026
Summary
This study develops a simple theory to estimate the time needed to form or break multiple chemical bonds. It links the overall dynamics of bond networks to their thermodynamic properties.
Area of Science:
- Biophysics
- Chemical Kinetics
- Materials Science
Background:
- Many biological and material processes involve the formation or dissociation of multiple chemical bonds.
- The dynamics of these processes are complex, depending on individual bond kinetics and network interactions.
Purpose of the Study:
- To develop a simplified method for estimating the time scale of forming or breaking N chemical bonds.
- To connect the global dynamics of bond networks with their underlying thermodynamic properties.
Main Methods:
- Analogy to transition-state theory in chemical kinetics.
- Utilizing statistical-mechanical models (e.g., Ising model) for network thermodynamics.
Main Results:
- A simple estimate accurately predicts the mean first passage time for bond network formation/dissociation.
- The estimate relies on single-bond properties and network thermodynamics, not detailed kinetics.
Conclusions:
- The developed theory provides a valuable link between the macroscopic dynamics and microscopic thermodynamics of multibond systems.
- This approach simplifies the study of complex phenomena like cell adhesion and biomolecular folding.
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