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Metallo-β-Lactamases: Influence of the Active Site Structure on the Mechanisms of Antibiotic Resistance and Inhibition.
Biochemistry (Mosc). 2021 Jan;86(Suppl 1):S24-S37. doi: 10.1134/S0006297921140030.
Biochemistry (Mosc). 2021.
PMID: 33827398
Review.
The explicit role of electron exchange in the hydrogen bonded molecular complexes.
Levina EO, Khrenova MG, Tsirelson VG.
Levina EO, et al.
J Comput Chem. 2021 May 5;42(12):870-882. doi: 10.1002/jcc.26507. Epub 2021 Mar 6.
J Comput Chem. 2021.
PMID: 33675552
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Keto-enol tautomerism from the electron delocalization perspective.
Levina EO, Khrenova MG, Astakhov AA, Tsirelson VG.
Levina EO, et al.
J Comput Chem. 2022 Jun 5;43(15):1000-1010. doi: 10.1002/jcc.26858. Epub 2022 Apr 12.
J Comput Chem. 2022.
PMID: 35411548
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Revealing electronic features governing hydrolysis of cephalosporins in the active site of the L1 metallo-β-lactamase.
Levina EO, Khrenova MG, Astakhov AA, Tsirelson VG.
Levina EO, et al.
RSC Adv. 2020 Feb 27;10(15):8664-8676. doi: 10.1039/c9ra10649a. eCollection 2020 Feb 27.
RSC Adv. 2020.
PMID: 35496524
Free PMC article.
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Solving the enigma of weak fluorine contacts in the solid state: a periodic DFT study of fluorinated organic crystals.
Levina EO, Chernyshov IY, Voronin AP, Alekseiko LN, Stash AI, Vener MV.
Levina EO, et al.
RSC Adv. 2019 Apr 23;9(22):12520-12537. doi: 10.1039/c9ra02116g. eCollection 2019 Apr 17.
RSC Adv. 2019.
PMID: 35515880
Free PMC article.
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DFT potentials from a chemical perspective: Anatomy of electron (de)localization in molecules and crystals.
Levina EO, Tsirelson VG.
Levina EO, et al.
J Comput Chem. 2023 Aug 15;44(22):1817-1835. doi: 10.1002/jcc.27131. Epub 2023 May 15.
J Comput Chem. 2023.
PMID: 37183763
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Hydration of the Carboxylate Group in Anti-Inflammatory Drugs: ATR-IR and Computational Studies of Aqueous Solution of Sodium Diclofenac.
Levina EO, Penkov NV, Rodionova NN, Tarasov SA, Barykina DV, Vener MV.
Levina EO, et al.
ACS Omega. 2018 Jan 31;3(1):302-313. doi: 10.1021/acsomega.7b01034. Epub 2018 Jan 10.
ACS Omega. 2018.
PMID: 30023777
Free PMC article.
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Electron delocalization in defect-containing graphene and its influence on tetrel bond formation.
Bartashevich EV, Levina EO, Yushina ID, Sozykin SA, Tsirelson VG.
Bartashevich EV, et al. Among authors: levina eo.
Phys Chem Chem Phys. 2023 Sep 20;25(36):24342-24354. doi: 10.1039/d3cp03127f.
Phys Chem Chem Phys. 2023.
PMID: 37672065
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