Jump to main content
Jump to site search


Kinetics of CO2 diffusion in human carbonic anhydrase: a study using molecular dynamics simulations and the Markov-state model

Author affiliations

Abstract

Molecular dynamics (MD) simulations, in combination with the Markov-state model (MSM), were applied to probe CO2 diffusion from an aqueous solution into the active site of human carbonic anhydrase II (hCA-II), an enzyme useful for enhanced CO2 capture and utilization. The diffusion process in the hydrophobic pocket of hCA-II was illustrated in terms of a two-dimensional free-energy landscape. We found that CO2 diffusion in hCA-II is a rate-limiting step in the CO2 diffusion-binding-reaction process. The equilibrium distribution of CO2 shows its preferential accumulation within a hydrophobic domain in the protein core region. An analysis of the committors and reactive fluxes indicates that the main pathway for CO2 diffusion into the active site of hCA-II is through a binding pocket where residue Gln136 contributes to the maximal flux. The simulation results offer a new perspective on the CO2 hydration kinetics and useful insights toward the development of novel biochemical processes for more efficient CO2 sequestration and utilization.

Graphical abstract: Kinetics of CO2 diffusion in human carbonic anhydrase: a study using molecular dynamics simulations and the Markov-state model

Back to tab navigation
Please wait while Download options loads

Supplementary files

Publication details

The article was received on 10 Feb 2017, accepted on 07 Apr 2017 and first published on 07 Apr 2017


Article type: Paper
DOI: 10.1039/C7CP00887B
Citation: Phys. Chem. Chem. Phys., 2017, Advance Article
  •   Request permissions

    Kinetics of CO2 diffusion in human carbonic anhydrase: a study using molecular dynamics simulations and the Markov-state model

    G. Chen, X. Kong, D. Lu, J. Wu and Z. Liu, Phys. Chem. Chem. Phys., 2017, Advance Article , DOI: 10.1039/C7CP00887B

Search articles by author