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Vitor S. Duarte, Raquel F. Naves, Adailton J. Bortoluzzi, Eduardo C. M. Faria, Aline M. da Silva, Vânia Mori, Christian G. Alonso, Guilherme R. Oliveira & Hamilton B. Napolitano. (2023) Insights on sustainable fuels: a new benzimidazole derivative with potential as a diesel-biodiesel blend additive. Biofuels 14:3, pages 279-292.
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Mauricio Alcolea Palafox, Maria Lourdes de Pedraza Velasco, Josefa Isasi Marín & Paloma Posada-Moreno. (2022) How proton transfer affects the helical parameters in DNA:DNA microhelices. Journal of Biomolecular Structure and Dynamics 40:24, pages 13759-13777.
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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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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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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’, 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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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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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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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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Ol’ha O. Brovarets’, Yevgen P. Yurenko & Dmytro M. Hovorun. (2014) Intermolecular CH···O/N H-bonds in the biologically important pairs of natural nucleobases: a thorough quantum-chemical study. Journal of Biomolecular Structure and Dynamics 32:6, pages 993-1022.
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M. Alcolea Palafox. (2014) Molecular structure differences between the antiviral Nucleoside Analogue 5-iodo-2′-deoxyuridine and the natural nucleoside 2′-deoxythymidine using MP2 and DFT methods: conformational analysis, crystal simulations, DNA pairs and possible behaviour. Journal of Biomolecular Structure and Dynamics 32:5, pages 831-851.
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Alla G. Ponomareva, Yevgen P. Yurenko, Roman O. Zhurakivsky, Tanja van Mourik & Dmytro M. Hovorun. (2014) Structural and energetic properties of the potential HIV-1 reverse transcriptase inhibitors d4A and d4G: a comprehensive theoretical investigation. Journal of Biomolecular Structure and Dynamics 32:5, pages 730-740.
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Ol’ha O. Brovarets & Dmytro M. Hovorun. (2014) Can tautomerization of the A·T Watson–Crick base pair via double proton transfer provoke point mutations during DNA replication? A comprehensive QM and QTAIM analysis. Journal of Biomolecular Structure and Dynamics 32:1, pages 127-154.
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Ol’ha
O. Brovarets’ & Dmytro
M. Hovorun. (2013) Prototropic tautomerism and basic molecular principles of hypoxanthine mutagenicity: an exhaustive quantum-chemical analysis. Journal of Biomolecular Structure and Dynamics 31:8, pages 913-936.
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Hemant Kumar Srivastava & G. Narahari Sastry. (2013) Efficient estimation of MMGBSA-based BEs for DNA and aromatic furan amidino derivatives. Journal of Biomolecular Structure and Dynamics 31:5, pages 522-537.
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Ol’ha
O. Brovarets’, Yevgen
P. Yurenko, Igor
Ya. Dubey & Dmytro
M. Hovorun. (2012) Can DNA-binding proteins of replisome tautomerize nucleotide bases? Ab initio model study. Journal of Biomolecular Structure and Dynamics 29:6, pages 1101-1109.
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Ol'ha O. Brovarets', Roman O. Zhurakivsky & Dmytro M. Hovorun. (2014) Is the DPT tautomerization of the long A·G Watson-Crick DNA base mispair a source of the adenine and guanine mutagenic tautomers? A QM and QTAIM response to the biologically important question. Journal of Computational Chemistry 35:6, pages 451-466.
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M. Alcolea Palafox. (2014) Structure and conformational analysis of the anti-HIV reverse transcriptase inhibitor AZT using MP2 and DFT methods. Differences with the natural nucleoside thymidine. Simulation of the 1st phosphorylation step with ATP. Phys. Chem. Chem. Phys. 16:45, pages 24763-24783.
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Ol'ha O. Brovarets'Dmytro M. Hovorun. (2013) Atomistic nature of the DPT tautomerisation of the biologically important C·C* DNA base mispair containing amino and imino tautomers of cytosine: a QM and QTAIM approach. Physical Chemistry Chemical Physics 15:46, pages 20091.
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Mohammad Reza Housaindokht, Hossein Eshtiagh Hosseini, Mohammad Sadegh Sadeghi Googheri, Hassan Monhemi, Reza Izadi Najafabadi, Narjes Ashraf & Mostafa Gholizadeh. (2013) Hydrogen bonding investigation in 1-ethyl-3-methylimidazolium based ionic liquids from density functional theory and atoms-in-molecules methods. Journal of Molecular Liquids 177, pages 94-101.
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Zahra Aliakbar Tehrani, Hedieh Torabifard & Alireza Fattahi. (2012) Thermochemical properties of some vinyl chloride-induced DNA lesions: detailed view from NBO & AIM analysis. Structural Chemistry 23:6, pages 1987-2001.
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M. Alcolea Palafox & N. Iza. (2012) Structure of the antiviral stavudine using quantum chemical methods: Complete conformational space analysis, 3D potential energy surfaces and solid state simulations. Journal of Molecular Structure 1028, pages 181-195.
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Alla G. Ponomareva, Yevgen P. Yurenko, Roman O. Zhurakivsky, Tanja van Mourik & Dmytro M. Hovorun. (2012) Complete conformational space of the potential HIV-1 reverse transcriptase inhibitors d4U and d4C. A quantum chemical study. Physical Chemistry Chemical Physics 14:19, pages 6787.
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Tymofii Yu. Nikolaienko, Leonid A. Bulavin & Dmytro M. Hovorun. (2012) Bridging QTAIM with vibrational spectroscopy: the energy of intramolecular hydrogen bonds in DNA-related biomolecules. Physical Chemistry Chemical Physics 14:20, pages 7441.
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