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Automatic Generation of Local Vibrational Mode Parameters: From Small to Large Molecules and QM/MM Systems.
J Phys Chem A. 2022 Dec 15;126(49):9313-9331. doi: 10.1021/acs.jpca.2c07871. Epub 2022 Dec 6.
J Phys Chem A. 2022.
PMID: 36472412
The Local Vibrational Mode Theory and Its Place in the Vibrational Spectroscopy Arena.
Kraka E, Quintano M, La Force HW, Antonio JJ, Freindorf M.
Kraka E, et al. Among authors: antonio jj.
J Phys Chem A. 2022 Dec 1;126(47):8781-8798. doi: 10.1021/acs.jpca.2c05962. Epub 2022 Nov 8.
J Phys Chem A. 2022.
PMID: 36346943
Review.
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Reaction mechanism - explored with the unified reaction valley approach.
Kraka E, Antonio JJ, Freindorf M.
Kraka E, et al. Among authors: antonio jj.
Chem Commun (Camb). 2023 Jun 8;59(47):7151-7165. doi: 10.1039/d3cc01576a.
Chem Commun (Camb). 2023.
PMID: 37233449
Review.
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Noncovalent π Interactions in Mutated Aquomet-Myoglobin Proteins: A QM/MM and Local Vibrational Mode Study.
Antonio JJ, Kraka E.
Antonio JJ, et al.
Biochemistry. 2023 Aug 1;62(15):2325-2337. doi: 10.1021/acs.biochem.3c00192. Epub 2023 Jul 17.
Biochemistry. 2023.
PMID: 37458402
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Hydrogen Sulfide Ligation in Hemoglobin I of Lucina pectinata─A QM/MM and Local Mode Study.
Freindorf M, Antonio J, Kraka E.
Freindorf M, et al.
J Phys Chem A. 2023 Oct 12;127(40):8316-8329. doi: 10.1021/acs.jpca.3c04399. Epub 2023 Sep 29.
J Phys Chem A. 2023.
PMID: 37774120
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Iron-histidine bonding in bishistidyl hemoproteins-A local vibrational mode study.
Freindorf M, Antonio JJ, Kraka E.
Freindorf M, et al. Among authors: antonio jj.
J Comput Chem. 2024 Apr 5;45(9):574-588. doi: 10.1002/jcc.27267. Epub 2023 Dec 2.
J Comput Chem. 2024.
PMID: 38041830
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Metal-ring interactions in group 2 ansa-metallocenes: assessed with the local vibrational mode theory.
Antonio JJ, Kraka E.
Antonio JJ, et al.
Phys Chem Chem Phys. 2024 Apr 22. doi: 10.1039/d4cp00225c. Online ahead of print.
Phys Chem Chem Phys. 2024.
PMID: 38647402
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