CENTER FOR THE SCIENCE OF
SYNTHESIS ACROSS SCALES
Characterizing the de novo protein-calcite interface
​
March 17, 2026
Solid state NMR provided molecular insight into the orientation and dynamics of the de novo protein FD31 on the surface of templated calcite.
Scientific Achievement
-
Solid state NMR (ssNMR) provides rare atomic insights into the interface of a de novo protein template of calcite.​
​​
​Significance and Impact
-
By revealing discrepancies with docking predictions, results establish the power of ssNMR to guide de novo protein design for bio-inspired inorganic mineralization.​​
​
Research Details
-
Confirmed that protein-CaCO3 interactions are localized to protein residues designed to template calcite.
-
Microsecond dynamics suggest an interaction between Glu and surface waters that was not originally accounted for.
-
​Distance-dependent experiments show that the protein backbone is ~2 Šcloser to calcite than expected and thus that no water layer is present between protein and calcite.
Close, E.G.S., Lipton, A. S., Zorman, M., Pyles, H., Trinh, T. K. H., Buchko, G. W., Chen, Y., Chen, C. L., Mundy, C. J., Baker, D., Shaw, W. J. (2026) Elucidating molecular level interfacial interactions between a de novo protein and nucleated calcite with solid-state NMR. RSC Materials Advances. DOI: https://doi.org/10.1039/D5MA01322D
​
Work was performed at Pacific Northwest National Laboratories (PNNL), University of Washington, and the Environment and Molecular Sciences Laboratory (EMSL) user facility.