@article{MTMT:1451072,
	title = {Neutral and positively charged new purine tetramer structures: a computational study of xanthine and uric acid derivatives},
	url = {https://m2.mtmt.hu/api/publication/1451072},
	author = {Paragi, Gábor and Kovács, Lajos and Kupihár, Zoltán and Szolomájer, János and Penke, Botond and C, Fonseca Guerra and F M, Bickelhaupt},
	doi = {10.1039/c0nj00613k},
	journal-iso = {NEW J CHEM},
	journal = {NEW JOURNAL OF CHEMISTRY},
	volume = {35},
	unique-id = {1451072},
	issn = {1144-0546},
	abstract = {New tetramer structures, based on 9-methylxanthine (Xa), 9-methylxanthine protonated at N7 (XaH+) and 9-methyluric acid (Ua), were investigated by high-level density functional
		calculations. We have found that homo- and heterotetrads (XaH+)4, (XaH+–Xa)2, (XaH+–Ua)2 carrying positive charges can be formed by low barrier hydrogen bonds. Systems with zero charge [(Xa)4, (Xa–Ua)2, (Ua)4] were also constructed, investigated and compared to the guanine tetrad [(G)4]. It was shown that the new tetramers can bind cations and anions
		without the necessity of stacking interactions. Application of the calculated systems in higher-ordered structures (e.g. quadruplexes) is promising with or without intercalating ions.},
	year = {2011},
	eissn = {1369-9261},
	pages = {119-126},
	orcid-numbers = {Paragi, Gábor/0000-0001-5408-1748; Kovács, Lajos/0000-0002-0331-3980; Kupihár, Zoltán/0000-0001-5499-7617; Szolomájer, János/0000-0003-1458-6156; Penke, Botond/0000-0003-0938-0567}
}