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Research: Computational Structural Biological Chemistry

PI: Oliviero Carugo

ERC Sector: PE5_11 Biological chemistry

Protein 3D structure modelling
Protein 3D structure predictions (secondary, super-secondary, tertiary and quaternary), by means of several techniques (homology modelling, fold recognition, and artificial intelligence), for applications in molecular biology and biotechnology.

Data Mining
The prodigious amount of data deposited in several databases (i.e. Protein Data Bank, Modbase, CATH or SCOP) allows one to extract interesting information on the interactions that stabilize macromolecular structures and tune their flexibility. Particular focus is given to metal cations, halogen and chalcogen bonds, and on local conformational plasticity.

Università di Vienna,
BII Singapore

Carugo, O.
B-factor accuracy in protein crystal structures.
Acta Crystallogr. D Struct. Biol. 2022, 78,69-74. doi: 10.1107/S2059798321011736.

Carugo, O.
Random sampling of the Protein Data Bank:
RaSPDB. Sci. Rep. 2021, 11,24178. doi: 10.1038/s41598-021-03615-y.

Carugo, O.
Decline of protein structure rigidity with interatomic distance.
BMC Bioinformatics. 2021, 22, 466. doi: 10.1186/s12859-021-04393-0.

Carugo, O., Resnati, G., Metrangolo, P.
Chalcogen Bonds Involving Selenium in Protein Structures.
ACS Chem Biol. 2021, 16, 1622-1627. doi: 10.1021/acschembio.1c00441.

Carugo, O.
How anisotropic and isotropic atomic displacement parameters monitor protein covalent bonds rigidity: isotropic B-factors underestimate bond rigidity.
Amino Acids. 2021, 53, 779-782. doi: 10.1007/s00726-021-02985-x.