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Page 1
Effect of the Thermal Fluctuations of the Photophysics of GC and CG DNA Steps: A Computational Dynamical Study.
J Phys Chem B. 2022 Dec 22;126(50):10608-10621. doi: 10.1021/acs.jpcb.2c05688. Epub 2022 Dec 12.
J Phys Chem B. 2022.
PMID: 36508709
Early steps of oxidative damage in DNA quadruplexes are position-dependent: Quantum mechanical and molecular dynamics analysis of human telomeric sequence containing ionized guanine.
Asha H, Stadlbauer P, Martínez-Fernández L, Banáš P, Šponer J, Improta R, Esposito L.
Asha H, et al.
Int J Biol Macromol. 2022 Jan 1;194:882-894. doi: 10.1016/j.ijbiomac.2021.11.143. Epub 2021 Nov 25.
Int J Biol Macromol. 2022.
PMID: 34838862
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Computing the electronic circular dichroism spectrum of DNA quadruple helices of different topology: A critical test for a generalized excitonic model based on a fragment diabatization.
Asha H, Green JA, Esposito L, Santoro F, Improta R.
Asha H, et al.
Chirality. 2023 May;35(5):298-310. doi: 10.1002/chir.23540. Epub 2023 Feb 12.
Chirality. 2023.
PMID: 36775278
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Excitonic Model for Strongly Coupled Multichromophoric Systems: The Electronic Circular Dichroism Spectra of Guanine Quadruplexes as Test Cases.
Green JA, Asha H, Santoro F, Improta R.
Green JA, et al. Among authors: asha h.
J Chem Theory Comput. 2021 Jan 12;17(1):405-415. doi: 10.1021/acs.jctc.0c01100. Epub 2020 Dec 30.
J Chem Theory Comput. 2021.
PMID: 33378185
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Fragment Diabatization Linear Vibronic Coupling Model for Quantum Dynamics of Multichromophoric Systems: Population of the Charge-Transfer State in the Photoexcited Guanine-Cytosine Pair.
Green JA, Yaghoubi Jouybari M, Asha H, Santoro F, Improta R.
Green JA, et al. Among authors: asha h.
J Chem Theory Comput. 2021 Aug 10;17(8):4660-4674. doi: 10.1021/acs.jctc.1c00416. Epub 2021 Jul 16.
J Chem Theory Comput. 2021.
PMID: 34270258
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Electronic Circular Dichroism Spectra of DNA Quadruple Helices Studied by Molecular Dynamics Simulations and Excitonic Calculations including Charge Transfer States.
Asha H, Green JA, Martinez-Fernandez L, Esposito L, Improta R.
Asha H, et al.
Molecules. 2021 Aug 7;26(16):4789. doi: 10.3390/molecules26164789.
Molecules. 2021.
PMID: 34443377
Free PMC article.
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