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Semi-empirical and linear-scaling DFT methods to characterize duplex DNA and G-quadruplexes in the presence of interacting small molecules.

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Title: Semi-empirical and linear-scaling DFT methods to characterize duplex DNA and G-quadruplexes in the presence of interacting small molecules.
Authors: Ortiz de Luzuriaga I; CICnanoGUNE BRTA, Tolosa Hiribidea 76, E-20018, Donostia - San Sebastián, Spain. adria.gil.mestres@csic.es.; Polimero eta Material Aurreratuak: Fisika, Kimika eta Teknologia, Kimika Fakultatea, Euskal Herriko Uniberstitatea, UPV/EHU, 20080 Donostia, Euskadi, Spain. xabier.lopez@ehu.es., Elleuchi S; Laboratoire de Chimie Inorganique, LR17ES07, Université de Sfax, Faculté de Sciences de Sfax, 3000 Sfax, Tunisia., Jarraya K; Laboratoire de Chimie Inorganique, LR17ES07, Université de Sfax, Faculté de Sciences de Sfax, 3000 Sfax, Tunisia., Artacho E; CICnanoGUNE BRTA, Tolosa Hiribidea 76, E-20018, Donostia - San Sebastián, Spain. adria.gil.mestres@csic.es.; Theory of Condensed Matter, Cavendish Laboratory, University of Cambridge, J. J. Thomson Ave., Cambridge CB3 0HE, UK.; Ikerbasque, Basque Foundation for Science, 48011 Bilbao, Spain.; Donostia International Physics Center, 20018 Donostia, Spain., López X; Polimero eta Material Aurreratuak: Fisika, Kimika eta Teknologia, Kimika Fakultatea, Euskal Herriko Uniberstitatea, UPV/EHU, 20080 Donostia, Euskadi, Spain. xabier.lopez@ehu.es.; Donostia International Physics Center, 20018 Donostia, Spain., Gil A; CICnanoGUNE BRTA, Tolosa Hiribidea 76, E-20018, Donostia - San Sebastián, Spain. adria.gil.mestres@csic.es.; ARAID Foundation, Zaragoza, Spain.; Departamento de Química Inorgánica, Instituto de Síntesis Química y Catálisis Homogénea (ISQCH) CSIC - Universidad de Zaragoza, C/Pedro Cerbuna 12, 50009, Zaragoza, Spain.; BioISI - Biosystems and Integrative Sciences Institute, Faculdade de Ciências, Universidade de Lisboa, Campo Grande, 1749-016, Lisboa, Portugal.
Source: Physical chemistry chemical physics : PCCP [Phys Chem Chem Phys] 2022 May 18; Vol. 24 (19), pp. 11510-11519. Date of Electronic Publication: 2022 May 18.
Publication Type: Journal Article
Journal Info: Publisher: Royal Society of Chemistry Country of Publication: England NLM ID: 100888160 Publication Model: Electronic Cited Medium: Internet ISSN: 1463-9084 (Electronic) Linking ISSN: 14639076 NLM ISO Abbreviation: Phys Chem Chem Phys Subsets: MEDLINE
Database: MEDLINE Ultimate
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  Data: Semi-empirical and linear-scaling DFT methods to characterize duplex DNA and G-quadruplexes in the presence of interacting small molecules.
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  Data: <searchLink fieldCode="AU" term="%22Ortiz+de+Luzuriaga+I%22">Ortiz de Luzuriaga I</searchLink>; CICnanoGUNE BRTA, Tolosa Hiribidea 76, E-20018, Donostia - San Sebastián, Spain. adria.gil.mestres@csic.es.; Polimero eta Material Aurreratuak: Fisika, Kimika eta Teknologia, Kimika Fakultatea, Euskal Herriko Uniberstitatea, UPV/EHU, 20080 Donostia, Euskadi, Spain. xabier.lopez@ehu.es.<br /><searchLink fieldCode="AU" term="%22Elleuchi+S%22">Elleuchi S</searchLink>; Laboratoire de Chimie Inorganique, LR17ES07, Université de Sfax, Faculté de Sciences de Sfax, 3000 Sfax, Tunisia.<br /><searchLink fieldCode="AU" term="%22Jarraya+K%22">Jarraya K</searchLink>; Laboratoire de Chimie Inorganique, LR17ES07, Université de Sfax, Faculté de Sciences de Sfax, 3000 Sfax, Tunisia.<br /><searchLink fieldCode="AU" term="%22Artacho+E%22">Artacho E</searchLink>; CICnanoGUNE BRTA, Tolosa Hiribidea 76, E-20018, Donostia - San Sebastián, Spain. adria.gil.mestres@csic.es.; Theory of Condensed Matter, Cavendish Laboratory, University of Cambridge, J. J. Thomson Ave., Cambridge CB3 0HE, UK.; Ikerbasque, Basque Foundation for Science, 48011 Bilbao, Spain.; Donostia International Physics Center, 20018 Donostia, Spain.<br /><searchLink fieldCode="AU" term="%22López+X%22">López X</searchLink>; Polimero eta Material Aurreratuak: Fisika, Kimika eta Teknologia, Kimika Fakultatea, Euskal Herriko Uniberstitatea, UPV/EHU, 20080 Donostia, Euskadi, Spain. xabier.lopez@ehu.es.; Donostia International Physics Center, 20018 Donostia, Spain.<br /><searchLink fieldCode="AU" term="%22Gil+A%22">Gil A</searchLink>; CICnanoGUNE BRTA, Tolosa Hiribidea 76, E-20018, Donostia - San Sebastián, Spain. adria.gil.mestres@csic.es.; ARAID Foundation, Zaragoza, Spain.; Departamento de Química Inorgánica, Instituto de Síntesis Química y Catálisis Homogénea (ISQCH) CSIC - Universidad de Zaragoza, C/Pedro Cerbuna 12, 50009, Zaragoza, Spain.; BioISI - Biosystems and Integrative Sciences Institute, Faculdade de Ciências, Universidade de Lisboa, Campo Grande, 1749-016, Lisboa, Portugal.
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  Data: <searchLink fieldCode="JN" term="%22100888160%22">Physical chemistry chemical physics : PCCP</searchLink> [Phys Chem Chem Phys] 2022 May 18; Vol. 24 (19), pp. 11510-11519. <i>Date of Electronic Publication: </i>2022 May 18.
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  Data: <i>Publisher: </i><searchLink fieldCode="PB" term="%22Royal+Society+of+Chemistry%22">Royal Society of Chemistry </searchLink><i>Country of Publication: </i>England <i>NLM ID: </i>100888160 <i>Publication Model: </i>Electronic <i>Cited Medium: </i>Internet <i>ISSN: </i>1463-9084 (Electronic) <i>Linking ISSN: </i><searchLink fieldCode="IS" term="%2214639076%22">14639076 </searchLink><i>NLM ISO Abbreviation: </i>Phys Chem Chem Phys <i>Subsets: </i>MEDLINE
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              Text: 2022 May 18
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