Chakma Progyateg, Chen Ying, Harris Bradley S, Elhady Yasmene W, Zheng Renyu, Bowden Mark E, Shutthanandan Vaithiyalingam, Bard Alexander B, Trinh Thi Kim Hoang, Zheng Xueyun, Mundy Christopher J, Baer Marcel D, Chen Chun-Long
Physical Sciences Division, Pacific Northwest National Laboratory, Richland, WA, USA.
Department of Physics, University of Washington, Seattle, WA, USA.
Nat Commun. 2025 Aug 9;16(1):7348. doi: 10.1038/s41467-025-62366-w.
Carbonic anhydrase (CA) mimics have received significant attention due to their promising applications in the enhanced hydration and sequestration of CO. Herein, we report the assembly of sequence-defined peptoids into crystalline nanomaterials with controlled microenvironment of active sites as CA mimics for promoted hydration and sequestration of CO. By incorporating specific ligands into self-assembling peptoids and coordinating these ligands with metal cations, we synthesize a variety of crystalline nanosheets and nanotubes as efficient CA mimics comparable to natural bovine CA. Molecular dynamics simulations reveal the critical roles of peptoid-Zn binding energy and the active site local microenvironment on the catalytic performance of these CA mimics. CO precipitation results show that these CA mimics promote the hydration and sequestration of CO while retaining high thermal and chemical stabilities. This study offers essential guidance for the future design of high-performance CA-mimics suitable for applications in CO capture and sequestration.
碳酸酐酶（CA）模拟物因其在增强CO水合作用和封存方面的潜在应用而受到广泛关注。在此，我们报道了将序列定义的类肽组装成具有可控活性位点微环境的结晶纳米材料，作为促进CO水合和封存的CA模拟物。通过将特定配体掺入自组装类肽中，并使这些配体与金属阳离子配位，我们合成了多种结晶纳米片和纳米管，作为与天然牛CA相当的高效CA模拟物。分子动力学模拟揭示了类肽-锌结合能和活性位点局部微环境对这些CA模拟物催化性能的关键作用。CO沉淀结果表明，这些CA模拟物在促进CO水合和封存的同时，保持了高热稳定性和化学稳定性。本研究为未来设计适用于CO捕获和封存应用的高性能CA模拟物提供了重要指导。
