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Simulation Study of Carbonic Anhydrase Adsorption on Self-Assembled Monolayers.
Hao Tang1, Yun Xie2, Jian Zhou1
1School of Chemistry and Chemical Engineering, Guangdong Provincial Key Lab for Green Chemical Product Technology, South China University of Technology, Guangzhou 510640, P. R. China.
Langmuir : the ACS Journal of Surfaces and Colloids
|April 30, 2025
Summary
Carbonic anhydrase (CA) immobilization on charged surfaces is key for carbon capture. Simulations reveal electrostatic interactions dictate CA
Area of Science:
- Biocatalysis and Enzyme Immobilization
- Computational Chemistry and Molecular Modeling
- Materials Science for Carbon Capture
Background:
- Carbonic anhydrase (CA) is a crucial zinc metalloenzyme for CO2 hydration.
- Immobilized CA performance depends on surface adsorption orientation and conformational stability.
- Understanding these factors is vital for efficient industrial applications like carbon capture.
Purpose of the Study:
- To investigate the adsorption mechanisms, orientations, and conformational changes of CA on charged self-assembled monolayers (SAMs).
- To elucidate the role of surface charge density (SCD) in regulating CA adsorption.
- To provide molecular-level insights for designing improved CA-based biocatalysts.
Main Methods:
- Combined Parallel Tempering Monte Carlo (PTMC) and all-atom molecular dynamics (MD) simulations.
- Modeling CA adsorption on charged NH2-terminated SAMs with varying surface charge densities.
- Analysis of electrostatic interactions, adsorption orientation, and structural integrity.
Main Results:
- CA adsorption is primarily driven by electrostatic interactions, influenced by surface charge distribution.
- CA adopts a "bottom-on" orientation on NH2-SAM surfaces, exposing its active site.
- The native CA structure is well-preserved upon adsorption, maintaining catalytic potential.
Conclusions:
- Surface charge plays a critical role in determining CA's adsorption orientation and conformational stability.
- The "bottom-on" orientation facilitates catalytic activity for immobilized CA.
- These findings offer theoretical guidance for developing advanced CA biocatalysts for carbon capture.
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