Computational design of helical artificial metallopeptides: from sequence to activity in Pd-peptide systems
A bottom-up, sequence-to-activity methodology for computational metallopeptide design is presented: selecting the amino-acid sequence, building periodic helical peptide matrices, embedding metal centers, and evaluating catalytic elementary steps.
Authors
- Anton V. Domnin (ORCID: https://orcid.org/0000-0002-9850-3313)
- Andrey V. Golovin (ORCID: https://orcid.org/0000-0002-8908-4268)
- Yaroslav V. Solovev (ORCID: https://orcid.org/0000-0003-4697-2780)
- Denis Syrko (ORCID: https://orcid.org/0000-0002-3263-4230)
- R. A. Évarestov (ORCID: https://orcid.org/0000-0001-7423-6903)
- Mikhail V. Polynski (ORCID: https://orcid.org/0000-0002-5559-0066)
Institutions
- D. Mendeleyev University of Chemical Technology of Russia (RU)
- National University of Singapore (SG)
- St Petersburg University (RU)
- Lomonosov Moscow State University (RU)
- Sirius University of Science and Technology (RU)
- Institute of Bioorganic Chemistry (RU)
- Université Bourgogne Franche-Comté (FR)
Publication Details
- Journal
- Inorganic Chemistry Frontiers
- Published
- 2025-10-17
- DOI
- https://doi.org/10.1039/d5qi01794g
- Primary Topic
- Ferrocene Chemistry and Applications
- Type
- article
- Field-Weighted Citation Impact
- 0.00