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Ru@hyperbranched Polymer for Hydrogenation of Levulinic Acid to Gamma-Valerolactone: The Role of the Catalyst Support.
Int J Mol Sci. 2022 Jan 12;23(2):799. doi: 10.3390/ijms23020799.
Int J Mol Sci. 2022.
PMID: 35054984
Free PMC article.
Between Protein Fold and Nucleophile Identity: Multiscale Modeling of the TEV Protease Enzyme-Substrate Complex.
Zlobin A, Golovin A.
Zlobin A, et al.
ACS Omega. 2022 Oct 27;7(44):40279-40292. doi: 10.1021/acsomega.2c05201. eCollection 2022 Nov 8.
ACS Omega. 2022.
PMID: 36385818
Free PMC article.
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Challenges in Protein QM/MM Simulations with Intra-Backbone Link Atoms.
Zlobin A, Belyaeva J, Golovin A.
Zlobin A, et al.
J Chem Inf Model. 2023 Jan 23;63(2):546-560. doi: 10.1021/acs.jcim.2c01071. Epub 2023 Jan 12.
J Chem Inf Model. 2023.
PMID: 36633836
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Modern non-polarizable force fields diverge in modeling the enzyme-substrate complex of a canonical serine protease.
Belyaeva J, Zlobin A, Maslova V, Golovin A.
Belyaeva J, et al.
Phys Chem Chem Phys. 2023 Feb 22;25(8):6352-6361. doi: 10.1039/d2cp05502c.
Phys Chem Chem Phys. 2023.
PMID: 36779321
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