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Ashita Ohri, Preethi P. Seelam & Purshotam Sharma. (2021) A quantum chemical view of the interaction of RNA nucleobases and base pairs with the side chains of polar amino acids. Journal of Biomolecular Structure and Dynamics 39:15, pages 5411-5426.
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Ol’ha O. Brovarets’ & Dmytro M. Hovorun. (2020) A new era of the prototropic tautomerism of the quercetin molecule: A QM/QTAIM computational advances. Journal of Biomolecular Structure and Dynamics 38:16, pages 4774-4800.
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Ol’ha O. Brovarets’ & Dmytro M. Hovorun. (2020) Conformational diversity of the quercetin molecule: a quantum-chemical view. Journal of Biomolecular Structure and Dynamics 38:10, pages 2817-2836.
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Ol’ha O. Brovarets’ & Dmytro M. Hovorun. (2020) Conformational transitions of the quercetin molecule via the rotations of its rings: a comprehensive theoretical study. Journal of Biomolecular Structure and Dynamics 38:10, pages 2865-2883.
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Pradeep Pant, Amita Pathak & B. Jayaram. (2020) Symmetrization of the backbone of nucleic acids: a molecular dynamics study. Journal of Biomolecular Structure and Dynamics 38:3, pages 673-681.
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Ol’ha O. Brovarets’ & Dmytro M. Hovorun. (2019) Key microstructural mechanisms of the 2-aminopurine mutagenicity: Results of extensive quantum-chemical research. Journal of Biomolecular Structure and Dynamics 37:10, pages 2716-2732.
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Naresh Kumar, Saurabh Gupta, Tara Chand Yadav, Vikas Pruthi, Pritish Kumar Varadwaj & Nidhi Goel. (2019) Extrapolation of phenolic compounds as multi-target agents against cancer and inflammation. Journal of Biomolecular Structure and Dynamics 37:9, pages 2355-2369.
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Ol’ha O. Brovarets’ & Dmytro M. Hovorun. (2019) Atomistic mechanisms of the double proton transfer in the H-bonded nucleobase pairs: QM/QTAIM computational lessons. Journal of Biomolecular Structure and Dynamics 37:7, pages 1880-1907.
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Yosslen Aray, Ricardo Aguilera-García & Daniel R. Izquierdo. (2019) Exploring the nature of the H-bonds between the human class II MHC protein, HLA-DR1 (DRB*0101) and the influenza virus hemagglutinin peptide, HA306-318, using the quantum theory of atoms in molecules. Journal of Biomolecular Structure and Dynamics 37:1, pages 48-64.
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R. Radhika, R. Shankar, S. Vijayakumar & P. Kolandaivel. (2018) Role of 6-Mercaptopurine in the potential therapeutic targets DNA base pairs and G-quadruplex DNA: insights from quantum chemical and molecular dynamics simulations. Journal of Biomolecular Structure and Dynamics 36:6, pages 1369-1401.
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Ebrahim Azarhazin, Mohammad Izadyar & Mohammad Reza Housaindokht. (2018) Molecular dynamic simulation and DFT study on the Drug-DNA interaction; Crocetin as an anti-cancer and DNA nanostructure model. Journal of Biomolecular Structure and Dynamics 36:4, pages 1063-1074.
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Irina V. Mirzaeva, Ekaterina A. Kovalenko & Vladimir P. Fedin. (2016) Theoretical study of host–guest interactions in complexes of cucurbit[7]uril with protonated amino acids. Supramolecular Chemistry 28:9-10, pages 857-863.
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Umadevi Palanivel & Senthilkumar Lakshmipathi. (2016) Hydrogen bonds in Zif268 proteins – a theoretical perspective. Journal of Biomolecular Structure and Dynamics 34:8, pages 1607-1624.
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Hamid Reza Masoodi, Sotoodeh Bagheri & Mahsa Abareghi. (2016) The effects of tautomerization and protonation on the adenine–cytosine mismatches: a density functional theory study. Journal of Biomolecular Structure and Dynamics 34:6, pages 1143-1155.
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Muhammad Arba, Rahmana E. Kartasasmita & Daryono H. Tjahjono. (2016) Molecular docking and dynamics simulations on the interaction of cationic porphyrin–anthraquinone hybrids with DNA G-quadruplexes. Journal of Biomolecular Structure and Dynamics 34:2, pages 427-438.
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Ol’ha O. Brovarets’ & Dmytro M. Hovorun. (2015) How many tautomerization pathways connect Watson–Crick-like G*·T DNA base mispair and wobble mismatches?. Journal of Biomolecular Structure and Dynamics 33:11, pages 2297-2315.
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Shaoming Chi, Wei Xie, Jiwei Zhang & Sichuan Xu. (2015) Theoretical insight into the structural mechanism for the binding of vinblastine with tubulin. Journal of Biomolecular Structure and Dynamics 33:10, pages 2234-2254.
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Ol’ha O. Brovarets’, Yevgen P. Yurenko & Dmytro M. Hovorun. (2015) The significant role of the intermolecular CH⋯O/N hydrogen bonds in governing the biologically important pairs of the DNA and RNA modified bases: a comprehensive theoretical investigation. Journal of Biomolecular Structure and Dynamics 33:8, pages 1624-1652.
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Ol’ha O. Brovarets’ & Dmytro M. Hovorun. (2015) The nature of the transition mismatches with Watson–Crick architecture: the G*·T or G·T* DNA base mispair or both? A QM/QTAIM perspective for the biological problem. Journal of Biomolecular Structure and Dynamics 33:5, pages 925-945.
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Basmah H. Allehyani, Shaaban A. Elroby, Saadullah G. Aziz & Rifaat H. Hilal. (2015) Protonation and deprotonation enthalpies of alloxan and implications for the structure and energy of its complexes with water: a computational study. Journal of Biomolecular Structure and Dynamics 33:4, pages 897-910.
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Ahmed A. El-Sayed, A. Tamara Molina, M.C. Álvarez-Ros & M. Alcolea Palafox. (2015) Conformational analysis of the anti-HIV Nikavir prodrug: comparisons with AZT and Thymidine, and establishment of structure–activity relationships/tendencies in other 6′-derivatives. Journal of Biomolecular Structure and Dynamics 33:4, pages 723-748.
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Ol’ha O. Brovarets’, Roman O. Zhurakivsky & Dmytro M. Hovorun. (2015) DPT tautomerisation of the wobble guanine·thymine DNA base mispair is not mutagenic: QM and QTAIM arguments. Journal of Biomolecular Structure and Dynamics 33:3, pages 674-689.
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Ol’ha O. Brovarets’ & Dmytro M. Hovorun. (2015) The physicochemical essence of the purine·pyrimidine transition mismatches with Watson-Crick geometry in DNA: A·C* versa A*·C. A QM and QTAIM atomistic understanding. Journal of Biomolecular Structure and Dynamics 33:1, pages 28-55.
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Ol'ha O. Brovarets’ & Dmytro M. Hovorun. (2014) Does the G·G*syn DNA mismatch containing canonical and rare tautomers of the guanine tautomerise through the DPT? A QM/QTAIM microstructural study. Molecular Physics 112:23, pages 3033-3046.
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Gunajyoti Das & R.H. Duncan Lyngdoh. (2014) Configuration of wobble base pairs having pyrimidines as anticodon wobble bases: significance for codon degeneracy. Journal of Biomolecular Structure and Dynamics 32:9, pages 1500-1520.
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Ol’ha O. Brovarets’ & Dmytro M. Hovorun. (2014) Why the tautomerization of the G·C Watson–Crick base pair via the DPT does not cause point mutations during DNA replication? QM and QTAIM comprehensive analysis. Journal of Biomolecular Structure and Dynamics 32:9, pages 1474-1499.
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Adebayo A. Adeniyi & Peter A. Ajibade. (2014) Computational properties of η6-toluene and η6-trifluorotoluene half-sandwich Ru(II) anticancer complexes. Journal of Biomolecular Structure and Dynamics 32:9, pages 1351-1365.
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Ol'ha O. Brovarets’, Roman O. Zhurakivsky & Dmytro M. Hovorun. (2014) A QM/QTAIM microstructural analysis of the tautomerisation via the DPT of the hypoxanthine·adenine nucleobase pair. Molecular Physics 112:15, pages 2005-2016.
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