Simulation toolkits at the molecular scale for trans-scale thermal signaling
Ikuo Kurisaki1, Madoka Suzuki2
1Waseda Research Institute for Science and Engineering, Waseda University, Bldg. No.55, S Tower, 4th Floor, 3-4-1 Okubo Shinjuku-ku, Tokyo 169-8555, Japan.
Computational and Structural Biotechnology Journal
|April 27, 2023
Summary
Thermogenesis, the heat from biochemical reactions, may play a crucial role in biological functions across all scales. This review explores how molecular heat release impacts cellular operations.
Area of Science:
- Biophysics
- Cell Biology
- Biochemistry
Background:
- Thermogenesis, the generation of heat from intracellular biochemical reactions, is a fundamental physiological process.
- Emerging evidence suggests external heat influences intracellular signaling, affecting cell morphology and function.
- This points to a potential role for endogenous heat in modulating biological systems from molecular to organismal levels.
Purpose of the Study:
- To investigate the hypothesis that thermogenesis contributes to biological system functions across spatial scales.
- To explore the mechanisms of 'trans-scale thermal signaling' at the molecular level, focusing on heat release from individual reactions.
- To introduce computational tools for studying molecular-scale thermal signaling inaccessible to current experimental methods.
Main Methods:
- Review of atomistic simulation toolkits for analyzing thermal signaling mechanisms at the molecular scale.
- Consideration of biomolecular processes like ATP/GTP hydrolysis and biopolymer dynamics as cellular heat sources.
- Discussion of theoretical simulations for estimating thermal properties (conductivity, conductance) in biological membranes and proteins.
Main Results:
- Atomistic simulations offer a powerful approach to study molecular heat release and its role in cellular functions.
- Biochemical reactions and biomolecular interactions are identified as significant endogenous heat sources within cells.
- Methods for linking microscopic heat release to mesoscopic processes via thermal transport properties are presented.
Conclusions:
- Thermogenesis is hypothesized to be an integral modulator of biological functions across all scales.
- Understanding molecular heat release is key to elucidating trans-scale thermal signaling.
- Computational biophysics provides essential tools for exploring these previously inaccessible thermal mechanisms in biological systems.
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