{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,1]],"date-time":"2026-10-01T07:56:22Z","timestamp":1790841382510,"version":"4.1.0"},"reference-count":104,"publisher":"Springer Science and Business Media LLC","issue":"1","license":[{"start":{"date-parts":[[2026,10,1]],"date-time":"2026-10-01T00:00:00Z","timestamp":1790812800000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.springernature.com\/gp\/researchers\/text-and-data-mining"},{"start":{"date-parts":[[2026,10,1]],"date-time":"2026-10-01T00:00:00Z","timestamp":1790812800000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/www.springernature.com\/gp\/researchers\/text-and-data-mining"}],"content-domain":{"domain":["link.springer.com"],"crossmark-restriction":false},"short-container-title":["J Comput Aided Mol Des"],"DOI":"10.1007\/s10822-026-00944-w","type":"journal-article","created":{"date-parts":[[2026,10,1]],"date-time":"2026-10-01T02:46:47Z","timestamp":1790822807000},"update-policy":"https:\/\/doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["DFT and TD-DFT insights into the conformational, electronic, and spectral properties of purine-based glycol nucleic acid (GNA) monophosphates and their Zn(II) coordination effects"],"prefix":"10.1007","volume":"40","author":[{"given":"Mwikwm","family":"Basumatary","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Gunajyoti","family":"Das","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"297","published-online":{"date-parts":[[2026,10,1]]},"reference":[{"key":"944_CR1","doi-asserted-by":"publisher","first-page":"4174","DOI":"10.1021\/ja042564z","volume":"127","author":"L Zhang","year":"2005","unstructured":"Zhang L, Peritz A, Meggers E (2005) A simple glycol nucleic acid. J Am Chem Soc 127:4174\u20134175","journal-title":"J Am Chem Soc"},{"key":"944_CR2","doi-asserted-by":"publisher","first-page":"927","DOI":"10.1002\/cbic.200600435","volume":"8","author":"MK Schlegel","year":"2007","unstructured":"Schlegel MK, Peritz AE, Kittigowittana K, Zhang L, Meggers E (2007) Duplex formation of the simplified nucleic acid GNA. ChemBioChem 8:927\u2013932","journal-title":"ChemBioChem"},{"key":"944_CR3","doi-asserted-by":"publisher","first-page":"7964","DOI":"10.1021\/jo201469b","volume":"76","author":"AT Johnson","year":"2011","unstructured":"Johnson AT, Schlegel MK, Meggers E, Essen LO, Wiest O (2011) On the structure and dynamics of duplex GNA. J Org Chem 76:7964\u20137974","journal-title":"J Org Chem"},{"key":"944_CR4","doi-asserted-by":"publisher","first-page":"402","DOI":"10.1261\/rna.079526.122","volume":"29","author":"M Egli","year":"2023","unstructured":"Egli M, Schlegel MK, Manoharan M (2023) Acyclic (S)-glycol nucleic acid (S-GNA) modification of siRNAs improves the safety of RNAi therapeutics while maintaining potency. RNA 29:402\u2013414","journal-title":"RNA"},{"key":"944_CR5","doi-asserted-by":"publisher","first-page":"813","DOI":"10.1021\/acs.organomet.9b00851","volume":"39","author":"M Piotrowicz","year":"2020","unstructured":"Piotrowicz M, Kowalczyk A, Trzybi\u0144ski D, Wo\u017aniak K, Kowalski K (2020) Redox-active glycol nucleic acid (GNA) components: synthesis and properties of the ferrocenyl-GNA nucleoside, phosphoramidite, and semicanonical dinucleoside phosphate. Organometallics 39:813\u2013823","journal-title":"Organometallics"},{"key":"944_CR6","doi-asserted-by":"publisher","first-page":"2171","DOI":"10.1002\/ejic.202100193","volume":"2021","author":"J Skiba","year":"2021","unstructured":"Skiba J, Kowalczyk A, Trzybi\u0144ski D, Wo\u017aniak K, Vr\u010dek V, Gapi\u0144ska M, Kowalski K (2021) Stereo-defined ferrocenyl glycol nucleic acid (Fc-GNA) constituents: synthesis, electrochemistry, mechanism of formation, and anticancer activity studies. Eur J Inorg Chem 2021:2171\u20132181","journal-title":"Eur J Inorg Chem"},{"key":"944_CR7","doi-asserted-by":"publisher","first-page":"6865","DOI":"10.1039\/D2CC06818D","volume":"59","author":"R Yi","year":"2023","unstructured":"Yi R, Jia TZ, Meringer M, Marshall LK, Chen C, McGlynn SE, Fahrenbach AC, Cleaves HJ (2023) Alternating co-synthesis of glycol nucleic acid (GNA) monomers with dicarboxylic acids via drying. Chem Commun 59:6865\u20136868","journal-title":"Chem Commun"},{"key":"944_CR8","doi-asserted-by":"publisher","first-page":"1156","DOI":"10.1016\/j.msec.2016.03.111","volume":"70","author":"Y Xiang","year":"2017","unstructured":"Xiang Y, Zhang Q, Li Z, Chen H (2017) Role of electrostatic complementarity between perylenediimide and porphyrin in highly stabilized GNA. Mater Sci Eng: C 70:1156\u20131162","journal-title":"Mater Sci Engineering: C"},{"key":"944_CR9","doi-asserted-by":"publisher","first-page":"8158","DOI":"10.1021\/ja802788g","volume":"130","author":"MK Schlegel","year":"2008","unstructured":"Schlegel MK, Essen LO, Meggers E (2008) Duplex structure of a minimal nucleic acid. J Am Chem Soc 130:8158\u20138159","journal-title":"J Am Chem Soc"},{"key":"944_CR10","doi-asserted-by":"publisher","first-page":"476","DOI":"10.1039\/B816142A","volume":"7","author":"MK Schlegel","year":"2009","unstructured":"Schlegel MK, Zhang L, Pagano N, Meggers E (2009) Metal-mediated base pairing within the simplified nucleic acid GNA. Org Biomol Chem 7:476\u2013482","journal-title":"Org Biomol Chem"},{"key":"944_CR11","doi-asserted-by":"publisher","first-page":"114","DOI":"10.1016\/j.compbiolchem.2016.12.012","volume":"67","author":"S Kaviani","year":"2017","unstructured":"Kaviani S, Izadyar M, Housaindokht MR (2017) A DFT study on the complex formation between desferrithiocin and metal ions (Mg2+. Comput Biol Chem 67:114\u2013121 Al3+, Ca2+, Mn2+, Fe3+, Co2+, Ni2+, Cu2+, Zn2+)","journal-title":"Comput Biol Chem"},{"key":"944_CR12","doi-asserted-by":"publisher","first-page":"108582","DOI":"10.1016\/j.inoche.2021.108582","volume":"128","author":"S Kaviani","year":"2021","unstructured":"Kaviani S, Shahab S, Sheikhi M, Khaleghian M, Saud SA (2021) Characterization of the binding affinity between some anti-Parkinson agents and Mn2+, Fe3+\u2009and Zn2+\u2009metal ions: a DFT insight. Inorg Chem Commun 128:108582","journal-title":"Inorg Chem Commun"},{"key":"944_CR13","doi-asserted-by":"publisher","first-page":"945323","DOI":"10.3389\/fphar.2022.945323","volume":"13","author":"M Mohmad","year":"2022","unstructured":"Mohmad M, Agnihotri N, Kumar V, Azam M, Wabaidur SM, Kamal R, Kumar R, Alam M, Kaviani S (2022) Radical scavenging capacity, antibacterial activity, and quantum chemical aspects of the spectrophotometrically investigated iridium (III) complex with benzopyran derivative. Front Pharmacol 13:945323","journal-title":"Front Pharmacol"},{"key":"944_CR14","doi-asserted-by":"publisher","first-page":"108078","DOI":"10.1016\/j.inoche.2020.108078","volume":"119","author":"NE Amraoui","year":"2020","unstructured":"Amraoui NE, Messaoudi A, Hammout\u00e8ne D (2020) Copper ion Cu(I) interaction effect on DNA nucleotides: DFT study. Inorg Chem Commun 119:108078","journal-title":"Inorg Chem Commun"},{"key":"944_CR15","doi-asserted-by":"publisher","first-page":"51","DOI":"10.1016\/j.theochem.2005.12.037","volume":"763","author":"RL Sarma","year":"2006","unstructured":"Sarma RL, Medhi C (2006) Structures and stabilities of sugar radical nucleotides. J Mol Struct (Thoechem) 763:51\u201357","journal-title":"J Mol Struct (Thoechem)"},{"key":"944_CR16","doi-asserted-by":"publisher","first-page":"1092","DOI":"10.1021\/ar900292q","volume":"43","author":"E Meggers","year":"2010","unstructured":"Meggers E, Zhang L (2010) Synthesis and properties of the simplified nucleic acid glycol nucleic acid. Acc Chem Res 43:1092\u20131102","journal-title":"Acc Chem Res"},{"key":"944_CR17","first-page":"1","volume":"2026","author":"M Basumatary","year":"2026","unstructured":"Basumatary M, Basumatary P, Barman S, Das G (2026) Conformational, molecular, spectral and binding properties of Zn(II)-coordinated glycol nucleic acid monophosphate: a DFT, docking and molecular dynamics assessment. Struct Chem 2026:1\u201320","journal-title":"Struct Chem"},{"key":"944_CR18","doi-asserted-by":"publisher","first-page":"2373","DOI":"10.1021\/jp044729w","volume":"109","author":"A Tsolakidis","year":"2005","unstructured":"Tsolakidis A, Kaxiras E (2005) A TDDFT study of the optical response of DNA bases, base pairs, and their tautomers in the gas phase. J Phys Chem A 109:2373\u20132380","journal-title":"J Phys Chem A"},{"key":"944_CR19","doi-asserted-by":"crossref","unstructured":"Varsano D, Felice R, Di, Marques MAL, Rubio A (2006) A TDDFT study of the excited states of DNA bases and their assemblies","DOI":"10.1021\/jp056120g"},{"key":"944_CR20","doi-asserted-by":"publisher","unstructured":"Pearce HR, Purse BW, Cooksy AL (n.d.) Explicit solvation modeling in the accurate TD-DFT prediction of absorption spectra for natural nucleobases and fluorescent nucleobase analogues. https:\/\/doi.org\/10.26434\/chemrxiv-2024-37crl-v2","DOI":"10.26434\/chemrxiv-2024-37crl-v2"},{"key":"944_CR21","doi-asserted-by":"crossref","unstructured":"Schlegel MK, Essen L-O, Meggers E (2011) Crystal structure of the GNA 3\u2019-CTC(Br)UAGAG-2\u2019. Worldwide Protein Data Bank","DOI":"10.2210\/pdb2xc6\/pdb"},{"key":"944_CR22","doi-asserted-by":"publisher","first-page":"5648","DOI":"10.1063\/1.464913","volume":"98","author":"AD Becke","year":"1993","unstructured":"Becke AD (1993) Density-functional thermochemistry. III. The role of exact exchange. J Chem Phys 98:5648\u20135652","journal-title":"J Chem Phys"},{"key":"944_CR23","doi-asserted-by":"publisher","first-page":"785","DOI":"10.1103\/PhysRevB.37.785","volume":"37","author":"C Lee","year":"1988","unstructured":"Lee C, Yang W, Parr RG (1988) Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density. Phys Rev B 37:785","journal-title":"Phys Rev B"},{"key":"944_CR24","doi-asserted-by":"publisher","first-page":"5639","DOI":"10.1063\/1.438980","volume":"72","author":"AD McLean","year":"1980","unstructured":"McLean AD, Chandler GS (1980) Contracted Gaussian basis sets for molecular calculations. I. Second row atoms, Z\u2009=\u200911\u201318. J Chem Phys 72:5639\u20135648","journal-title":"J Chem Phys"},{"key":"944_CR25","doi-asserted-by":"publisher","first-page":"650","DOI":"10.1063\/1.438955","volume":"72","author":"R Krishnan","year":"1980","unstructured":"Krishnan R, Binkley JS, Seeger R, Pople JA (1980) Self-consistent molecular orbital methods. XX. A basis set for correlated wave functions. J Chem Phys 72:650\u2013654","journal-title":"J Chem Phys"},{"key":"944_CR26","doi-asserted-by":"publisher","first-page":"1995","DOI":"10.1021\/jp9716997","volume":"102","author":"V Barone","year":"1998","unstructured":"Barone V, Cossi M (1998) Quantum calculation of molecular energies and energy gradients in solution by a conductor solvent model. J Phys Chem A 102:1995\u20132001","journal-title":"J Phys Chem A"},{"key":"944_CR27","doi-asserted-by":"publisher","first-page":"669","DOI":"10.1002\/jcc.10189","volume":"24","author":"M Cossi","year":"2003","unstructured":"Cossi M, Rega N, Scalmani G, Barone V (2003) Energies, structures, and electronic properties of molecules in solution with the C-PCM solvation model. J Comput Chem 24:669\u2013681","journal-title":"J Comput Chem"},{"key":"944_CR28","doi-asserted-by":"publisher","first-page":"108","DOI":"10.1016\/j.chemphys.2012.03.003","volume":"400","author":"S Bagchi","year":"2012","unstructured":"Bagchi S, Mandal D, Ghosh D, Das AK (2012) Density functional theory study of interaction, bonding and affinity of group IIb transition metal cations with nucleic acid bases. Chem Phys 400:108\u2013117","journal-title":"Chem Phys"},{"key":"944_CR29","doi-asserted-by":"publisher","first-page":"9670","DOI":"10.1021\/jp963753+","volume":"101","author":"JV Burda","year":"1997","unstructured":"Burda JV, \u0160poner J, Leszczynski J, Hobza P (1997) Interaction of DNA base pairs with various metal cations (Mg 2+, Ca 2+, Sr 2+, Ba 2+, Cu+, Ag+, Au+, Zn 2+, Cd 2+, and Hg 2+): nonempirical ab initio calculations on structures, energies, and nonadditivity of the interaction. J Phys Chem B 101:9670\u20139677","journal-title":"J Phys Chem B"},{"issue":"1 23","key":"944_CR30","first-page":"41","volume":"2017 23","author":"DA Megger","year":"2017","unstructured":"Megger DA, Lax PM, Paauwe J, Guerra CF, Lippert B (2017) Mixed guanine, adenine base quartets: possible roles of protons and metal ions in their stabilization. J Biol Inorg Chem 2017 23(1 23):41\u201349","journal-title":"J Biol Inorg Chem"},{"key":"944_CR31","doi-asserted-by":"publisher","first-page":"2025","DOI":"10.1002\/cphc.202100098","volume":"22","author":"DMS Buyens","year":"2021","unstructured":"Buyens DMS, Pilcher LA, Roduner E (2021) Towards a molecular understanding of cation-anion interactions and self-aggregation of adeninate salts in DMSO by NMR and UV spectroscopy and crystallography. ChemPhysChem 22:2025\u20132033","journal-title":"ChemPhysChem"},{"key":"944_CR32","doi-asserted-by":"publisher","first-page":"82","DOI":"10.1016\/j.ica.2016.04.005","volume":"452","author":"F Leonarski","year":"2016","unstructured":"Leonarski F, D\u2019Ascenzo L, Auffinger P (2016) Binding of metals to purine N7 nitrogen atoms and implications for nucleic acids: a CSD survey. Inorganica Chim Acta 452:82\u201389","journal-title":"Inorganica Chim Acta"},{"key":"944_CR33","first-page":"77","volume":"41","author":"HMI Hasan","year":"2019","unstructured":"Hasan HMI, Yahiya AI, Hassan SS, Salama MM (2019) Biological study of transition metal complexes with adenine ligand. Proceedings 41:77","journal-title":"Proceedings"},{"issue":"4","key":"944_CR34","doi-asserted-by":"publisher","first-page":"567","DOI":"10.1007\/s00775-017-1448-1","volume":"2017 22","author":"R Silaghi-Dumitrescu","year":"2017","unstructured":"Silaghi-Dumitrescu R, Mih\u00e1ly B, Mih\u00e1ly T, Atia AAA, Miguel PJS (2017) The exocyclic amino group of adenine in PtII and PdII complexes: a critical comparison of the X-ray crystallographic structural data and gas phase calculations. J Biol Inorg Chem 2017 22(4):567\u2013579","journal-title":"J Biol Inorg Chem"},{"key":"944_CR35","doi-asserted-by":"publisher","first-page":"5592","DOI":"10.1021\/JP2001157","volume":"115","author":"PR Varadwaj","year":"2011","unstructured":"Varadwaj PR, Varadwaj A, Marques HM (2011) DFT-B3LYP, NPA-, and QTAIM-based study of the physical properties of [M(II)(H2O)2(15-crown-5)] (M\u2009=\u2009Mn, Fe, Co, Ni, Cu, Zn) complexes. J Phys Chem A 115:5592\u20135601. https:\/\/doi.org\/10.1021\/JP2001157","journal-title":"J Phys Chem A"},{"key":"944_CR36","doi-asserted-by":"publisher","first-page":"119865","DOI":"10.1016\/j.ica.2020.119865","volume":"512","author":"G \u015awiderski","year":"2020","unstructured":"\u015awiderski G, \u0141yszczek R, Wojtulewski S, Kalinowska M, \u015awis\u0142ocka R, Lewandowski W (2020) Comparison of structural, spectroscopic, theoretical and thermal properties of metal complexes (Zn(II), Mn(II), Cu(II), Ni(II) and Co(II)) of pyridazine-3-carboxylic acid and pyridazine-4-carboxylic acids. Inorganica Chim Acta 512:119865","journal-title":"Inorganica Chim Acta"},{"key":"944_CR37","doi-asserted-by":"publisher","first-page":"140","DOI":"10.1016\/j.vibspec.2010.01.010","volume":"53","author":"E Akalin","year":"2010","unstructured":"Akalin E, Akyuz S (2010) FT-IR and Raman spectroscopic and DFT theoretical investigations on Zn(II) halide complexes of 2-aminopyrimidine. Vib Spectrosc 53:140\u2013145","journal-title":"Vib Spectrosc"},{"key":"944_CR38","first-page":"1161","volume":"30","author":"GS Melengate","year":"2019","unstructured":"Melengate GS, Quattrociocchi DGS, Siqueira J\u00fanior JM, Stoyanov SR, Costa LM, Ferreira GB (2019) DFT study of the interaction between the Ni2\u2009+\u2009and Zn2\u2009+\u2009metal cations and the 1,2-dithiolene ligands: electronic, geometric and energetic analysis. J Braz Chem Soc 30:1161\u20131177","journal-title":"J Braz Chem Soc"},{"key":"944_CR39","doi-asserted-by":"publisher","first-page":"2374","DOI":"10.3390\/ma18102374","volume":"18","author":"M Samsonowicz","year":"2025","unstructured":"Samsonowicz M, Kalinowska M, Dowbysz A, Koronkiewicz K, Kukfisz B, Pietryczuk A (2025) Zn complex with homovanillic acid: theoretical (B3LYP\/6-311\u2009+\u2009+\u2009G(d,p)), structural (FT-IR, NMR), thermal (TG, DTG, and DSC) and biological (antioxidant and antimicrobial) characteristics. Materials 18:2374","journal-title":"Materials"},{"key":"944_CR40","doi-asserted-by":"publisher","first-page":"73","DOI":"10.1016\/j.theochem.2010.08.025","volume":"960","author":"ZA Tehrani","year":"2010","unstructured":"Tehrani ZA, Tavasoli E, Fattahi A (2010) Conformational behavior and potential energy profile of gaseous histidine. J Mol Struct (Thoechem) 960:73\u201385","journal-title":"J Mol Struct (Thoechem)"},{"key":"944_CR41","doi-asserted-by":"publisher","first-page":"2524","DOI":"10.1021\/ci500500k","volume":"54","author":"S Mandal","year":"2014","unstructured":"Mandal S, Das G, Askari H (2014) Experimental and quantum chemical modeling studies of the interactions of l-phenylalanine with divalent transition metal cations. J Chem Inf Model 54:2524\u20132535","journal-title":"J Chem Inf Model"},{"key":"944_CR42","doi-asserted-by":"crossref","unstructured":"Grimme S, Antony J, Ehrlich S, Krieg H (2010) A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu. J Chem Phys 132","DOI":"10.1063\/1.3382344"},{"key":"944_CR43","doi-asserted-by":"publisher","first-page":"1456","DOI":"10.1002\/jcc.21759","volume":"32","author":"S Grimme","year":"2011","unstructured":"Grimme S, Ehrlich S, Goerigk L (2011) Effect of the damping function in dispersion corrected density functional theory. J Comput Chem 32:1456\u20131465","journal-title":"J Comput Chem"},{"key":"944_CR44","doi-asserted-by":"publisher","first-page":"3297","DOI":"10.1039\/b508541a","volume":"7","author":"F Weigend","year":"2005","unstructured":"Weigend F, Ahlrichs R (2005) Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: design and assessment of accuracy. Phys Chem Chem Phys 7:3297\u20133305","journal-title":"Phys Chem Chem Phys"},{"key":"944_CR45","doi-asserted-by":"publisher","first-page":"2937","DOI":"10.1021\/jp045733a","volume":"109","author":"MP Andersson","year":"2005","unstructured":"Andersson MP, Uvdal P (2005) New scale factors for harmonic vibrational frequencies using the B3LYP density functional method with the triple-\u03b6 basis set 6-311\u2009+\u2009G(d,p). J Phys Chem A 109:2937\u20132941","journal-title":"J Phys Chem A"},{"key":"944_CR46","unstructured":"Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Scalmani G, Barone V, Petersson GA, Nakat suji H, Li X, Caricato M, Marenich AV, Bloino J, Janesko BG, Gomperts R, Mennucci B, Hratchian HP, Ortiz JV, Izmaylov AF, Sonnenberg JL, Williams-Young D, Ding F, Lipparini F, Egidi F, Goings J, Peng B, Petrone A, Henderson T, Ranasinghe D, Zakrzewski VG, Gao J, Rega N, Zheng G, Liang W, Hada M, Ehara M, Toyota K, Fukuda R, Hasegawa J, Ishida M, Nakajima T, Honda Y, Kitao O, Nakai H, Vreven T, Throssell K, Ogliaro JE, Bearpark F, Heyd MJ, Brothers JJ, Kudin EN, Staroverov KN, Keith VN, Kobayashi TA, Nor mand R, Raghavachari J, Rendell K, Burant AP, Iyengar JC, Tomasi SS, Cossi J, Millam M, Klene JM, Adamo M, Cammi C, Ochterski R, Martin JW, Morokuma RL, Farkas K, Foresman O, Fox JB (2016) DJMontgom ery JA Jr, Peralta Gaussian 16, Revision B.01, Gaussian, Inc., Wallingford CT"},{"key":"944_CR47","unstructured":"Dennington R, Keith TA, Millam JM (2016) GaussView Version 6.0.16"},{"key":"944_CR48","doi-asserted-by":"publisher","first-page":"580","DOI":"10.1002\/jcc.22885","volume":"33","author":"T Lu","year":"2012","unstructured":"Lu T, Chen F (2012) Multiwfn: a multifunctional wavefunction analyzer. J Comput Chem 33:580\u2013592","journal-title":"J Comput Chem"},{"key":"944_CR49","doi-asserted-by":"crossref","unstructured":"Lu T (2024) A comprehensive electron wavefunction analysis toolbox for chemists, Multiwfn. J Chem Phys 161","DOI":"10.1063\/5.0216272"},{"key":"944_CR50","doi-asserted-by":"publisher","first-page":"455","DOI":"10.1002\/jcc.21334","volume":"31","author":"O Trott","year":"2010","unstructured":"Trott O, Olson AJ (2010) AutoDock Vina: improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading. J Comput Chem 31:455\u2013461","journal-title":"J Comput Chem"},{"key":"944_CR51","doi-asserted-by":"publisher","first-page":"2785","DOI":"10.1002\/jcc.21256","volume":"30","author":"GM Morris","year":"2009","unstructured":"Morris GM, Ruth H, Lindstrom W, Sanner MF, Belew RK, Goodsell DS, Olson AJ (2009) Software news and updates AutoDock4 and AutoDockTools4: automated docking with selective receptor flexibility. J Comput Chem 30:2785\u20132791","journal-title":"J Comput Chem"},{"key":"944_CR52","unstructured":"DeLano WL (2002) The pymol molecular graphics system"},{"key":"944_CR53","doi-asserted-by":"publisher","first-page":"33","DOI":"10.1016\/0263-7855(96)00018-5","volume":"14","author":"W Humphrey","year":"1996","unstructured":"Humphrey W, Dalke A, Schulten K (1996) VMD: visual molecular dynamics. J Mol Graph 14:33\u201338","journal-title":"J Mol Graph"},{"key":"944_CR54","unstructured":"BIOVIA Discovery Studio Visualizer (2025) Dassault Systemes, San Diego, CA, USA"},{"key":"944_CR55","doi-asserted-by":"publisher","first-page":"6183","DOI":"10.1021\/acs.jcim.3c01153","volume":"63","author":"DA Case","year":"2023","unstructured":"Case DA, Aktulga HM, Belfon K, Cerutti DS, Cisneros GA, Cru zeiro VWD, Forouzesh N, Giese TJ, G\u00f6tz AW, Gohlke H, Izadi S, Kasavajhala K, Kaymak MC, King E, Kurtzman T, Lee TS, Li P, Liu J, Luchko T, Luo R, Manathunga M, Machado MR, Nguyen HM, O\u2019Hearn KA, Onufriev AV, Pan F, Pantano S, Qi R, Rahna moun A, Risheh A, Schott-Verdugo S, Shajan A, Swails J, Wang J, Wei H, Wu X, Wu Y, Zhang S, Zhao S, Zhu Q, Cheatham TE, Roe DR, Roitberg A, Simmerling C, York DM, Nagan MC, Merz KM (2023) AmberTools. J Chem Inf Model 63:6183\u20136191","journal-title":"J Chem Inf Model"},{"key":"944_CR56","doi-asserted-by":"publisher","first-page":"2733","DOI":"10.1021\/ct400146w","volume":"9","author":"P Li","year":"2013","unstructured":"Li P, Roberts BP, Chakravorty DK, Merz KM (2013) Rational design of particle mesh Ewald compatible Lennard-Jones parameters for +\u20092 metal cations in explicit solvent. J Chem Theory Comput 9:2733\u20132748","journal-title":"J Chem Theory Comput"},{"key":"944_CR57","doi-asserted-by":"publisher","first-page":"2226","DOI":"10.1016\/j.jinorgbio.2005.07.015","volume":"99","author":"P Amo-Ochoa","year":"2005","unstructured":"Amo-Ochoa P, Alexandre SS, Pastor C, Zamora F (2005) Stabilization of the non-canonical adenine\u2013adeninium base pair by N(7) coordination of Zn(II). J Inorg Biochem 99:2226\u20132230","journal-title":"J Inorg Biochem"},{"key":"944_CR58","doi-asserted-by":"publisher","first-page":"2391","DOI":"10.1016\/S1386-1425(00)00286-9","volume":"56","author":"F Du","year":"2000","unstructured":"Du F, Mao XA (2000) Binding site of Zn2\u2009+\u2009in ATP:N1 at low pH and N7 at high pH as evidenced by 1H 15\u00a0N NMR HMBC experiments. Spectrochim Acta Mol Biomol Spectrosc 56:2391\u20132395","journal-title":"Spectrochim Acta Mol Biomol Spectrosc"},{"key":"944_CR59","doi-asserted-by":"publisher","first-page":"3047","DOI":"10.1021\/ic020657g","volume":"42","author":"D Amantia","year":"2003","unstructured":"Amantia D, Price C, Shipman MA, Elsegood MRJ, Clegg W, Houlton A (2003) Minor Groove site coordination of adenine by platinum group metal ions: effects on basicity, base pairing, and electronic structure. Inorg Chem 42:3047\u20133056","journal-title":"Inorg Chem"},{"key":"944_CR60","doi-asserted-by":"publisher","first-page":"203","DOI":"10.1016\/S0020-1693(00)81167-6","volume":"137","author":"EHS Anwader","year":"1987","unstructured":"Anwader EHS, Probst MM, Rode M B (1987) Investigations of Zn(II) complexes with DNA\/RNA bases by means of quantum chemical calculations. Inorganica Chim Acta 137:203\u2013208","journal-title":"Inorganica Chim Acta"},{"key":"944_CR61","doi-asserted-by":"crossref","unstructured":"Srinivasan L, Taylor MR (1970) X-Ray crystal structures of zinc\u2013adenine and zinc\u2013guanine complexes. J Chem Soc D: Chem Commun 1668\u20131669","DOI":"10.1039\/C29700001668"},{"key":"944_CR62","first-page":"137","volume":"390","author":"MJ McCall","year":"1975","unstructured":"McCall MJ, Taylor MR (1975) Crystal structure of a zinc-(9-methyladenine) complex with N1 as the preferred binding site. Biochimica et Biophysica Acta (BBA) - Nucleic Acids and. Protein Synthesis 390:137\u2013139","journal-title":"Protein Synthesis"},{"key":"944_CR63","first-page":"32","volume":"75","author":"C Hou","year":"2019","unstructured":"Hou C, Tsodikov OV (2019) Utilizing guanine-coordinated Zn2\u2009+\u2009ions to determine DNA crystal structures by single-wavelength anomalous diffraction. urn:issn:2059\u20137983 75:32\u201340","journal-title":"urn:issn:2059\u20137983"},{"key":"944_CR64","doi-asserted-by":"publisher","first-page":"311","DOI":"10.1002\/qua.21194","volume":"107","author":"T Marino","year":"2007","unstructured":"Marino T, Mazzuca D, Toscano M, Russo N, Grand A (2007) Gas phase interaction of zinc ion with purine and pyrimidine DNA and RNA bases. Int J Quantum Chem 107:311\u2013317","journal-title":"Int J Quantum Chem"},{"key":"944_CR65","doi-asserted-by":"publisher","first-page":"107445","DOI":"10.1016\/j.jmgm.2019.107445","volume":"93","author":"S Bhai","year":"2019","unstructured":"Bhai S, Ganguly B (2019) Role of backbones on the interaction of metal ions with deoxyribonucleic acid and peptide nucleic acid: a DFT study. J Mol Graph Model 93:107445","journal-title":"J Mol Graph Model"},{"key":"944_CR66","doi-asserted-by":"publisher","first-page":"10","DOI":"10.1186\/s13065-025-01673-1","volume":"20","author":"AW Hasan","year":"2025","unstructured":"Hasan AW, Zubaidi ZN, Mustafa MY, Abdul Karem LK, Ahmed RM, Al-Samrai OAY, Al-Darwesh MY, Qader IN, Babakret KA (2025) Synthesis, characterization, DFT calculation, and biological activity of a new Schiff base ligand and its ZnO and Co3O4 nano-metal oxide complexes. BMC Chem 20:10","journal-title":"BMC Chem"},{"key":"944_CR67","doi-asserted-by":"publisher","first-page":"2682","DOI":"10.1021\/ct300420f","volume":"8","author":"ME Foster","year":"2012","unstructured":"Foster ME, Wong BM (2012) Nonempirically tuned range-separated DFT accurately predicts both fundamental and excitation gaps in DNA and RNA nucleobases. J Chem Theory Comput 8:2682\u20132687","journal-title":"J Chem Theory Comput"},{"key":"944_CR68","doi-asserted-by":"publisher","first-page":"265","DOI":"10.1016\/j.jmgm.2017.04.015","volume":"74","author":"A \u00dcng\u00f6rd\u00fc","year":"2017","unstructured":"\u00dcng\u00f6rd\u00fc A, Tezer N (2017) The solvent (water) and metal effects on HOMO-LUMO gaps of guanine base pair: a computational study. J Mol Graph Model 74:265\u2013272","journal-title":"J Mol Graph Model"},{"key":"944_CR69","doi-asserted-by":"crossref","unstructured":"Zaharim WN, Sulaiman S, Abu Bakar SN, Ismail NE, Rozak H, Watanabe I (2018) Density functional theory studies on guanine and cytosine. In: Proceedings of the 7th international conference on multidisciplinary research, pp 85\u201391","DOI":"10.5220\/0008887000850091"},{"key":"944_CR70","doi-asserted-by":"publisher","first-page":"e202400350","DOI":"10.1002\/open.202400350","volume":"14","author":"J Qasem","year":"2025","unstructured":"Qasem J, Lone B (2025) Exploring the electronic interactions of adenine, cytosine, and guanine with graphene: a DFT study. ChemistryOpen 14:e202400350","journal-title":"ChemistryOpen"},{"key":"944_CR71","doi-asserted-by":"publisher","first-page":"23461","DOI":"10.1039\/C4CP03274H","volume":"16","author":"VL Chandraboss","year":"2014","unstructured":"Chandraboss VL, Karthikeyan B, Senthilvelan S (2014) Experimental and first-principles study of guanine adsorption on ZnO clusters. Phys Chem Chem Phys 16:23461\u201323475","journal-title":"Phys Chem Chem Phys"},{"key":"944_CR72","doi-asserted-by":"crossref","unstructured":"\u00c7ankaya N, Kebiro\u011flu MH (2026) Comparative Quantum-chemical investigation of 2-chloro-N-(4-methoxyphenyl)acetamide and 2-(4-methoxyphenylamino)-2-oxoethyl meth\/acrylate: DFT, TD-DFT, and non-covalent interaction analyses. J Comput-Aided Mol Des","DOI":"10.1007\/s10822-026-00871-w"},{"key":"944_CR73","doi-asserted-by":"publisher","first-page":"936","DOI":"10.1063\/1.4937173","volume":"41","author":"AY Ivanov","year":"2015","unstructured":"Ivanov AY, Rubin YV, Egupov SA, Belous LF, Karachevtsev VA (2015) The conformational structure of adenosine molecules, isolated in low-temperature Ar matrices. Low Temp Phys 41:936\u2013941","journal-title":"Low Temp Phys"},{"key":"944_CR74","doi-asserted-by":"publisher","first-page":"2208","DOI":"10.3390\/life13112208","volume":"13","author":"CA Rosa","year":"2023","unstructured":"Rosa CA, Bergantini A, Herczku P, Mifsud DV, Lakatos G, Kov\u00e1cs STS, Sulik B, Juh\u00e1sz Z, Ioppolo S, Quiti\u00e1n-Lara HM, Mason NJ, Lage C (2023) Infrared spectral signatures of nucleobases in interstellar Ices I: Purines. Life 13:2208","journal-title":"Life"},{"key":"944_CR75","doi-asserted-by":"publisher","first-page":"5466","DOI":"10.1039\/b107997b","volume":"3","author":"C Pl\u00fctzer","year":"2001","unstructured":"Pl\u00fctzer C, Nir E, de Vries MS, Kleinermanns K (2001) IR-UV double-resonance spectroscopy of the nucleobase adenine. Phys Chem Chem Phys 3:5466\u20135469","journal-title":"Phys Chem Chem Phys"},{"key":"944_CR76","doi-asserted-by":"publisher","first-page":"123","DOI":"10.1016\/S0162-0134(96)00097-9","volume":"65","author":"L El-Mahdaoui","year":"1997","unstructured":"El-Mahdaoui L, Neault JF, Tajmir-Riahi HA (1997) Carbohydrate-nucleotide interaction. The effects of mono- and disaccharides on the solution structure of AMP, dAMP, ATP, GMP, dGMP, and GTP studied by FTIR difference spectroscopy. J Inorg Biochem 65:123\u2013131","journal-title":"J Inorg Biochem"},{"key":"944_CR77","doi-asserted-by":"publisher","first-page":"108","DOI":"10.1016\/j.jms.2017.02.014","volume":"335","author":"A Ciavardini","year":"2017","unstructured":"Ciavardini A, Dalla Cort A, Fornarini S, Scuderi D, Giardini A, Forte G, Bodo E, Piccirillo S (2017) Adenosine monophosphate recognition by zinc\u2013salophen complexes: IRMPD spectroscopy and quantum modeling study. J Mol Spectrosc 335:108\u2013116","journal-title":"J Mol Spectrosc"},{"issue":"1 7","key":"944_CR78","doi-asserted-by":"publisher","first-page":"9864","DOI":"10.1038\/s41598-017-10689-0","volume":"2017 7","author":"M Gao","year":"2017","unstructured":"Gao M, Harish B, Berghaus M, Seymen R, Arns L, McCallum SA, Royer CA, Winter R (2017) Temperature and pressure limits of guanosine monophosphate self-assemblies. Sci Rep 2017 7(1 7):9864","journal-title":"Sci Rep"},{"key":"944_CR79","doi-asserted-by":"publisher","first-page":"209","DOI":"10.1016\/0584-8539(85)80099-4","volume":"41","author":"AY Hirakawa","year":"1985","unstructured":"Hirakawa AY, Okada H, Sasagawa S, Tsuboi M (1985) Infrared and Raman spectra of adenine and its 15\u00a0N and 13\u00a0C substitution products. Spectrochim Acta A 41:209\u2013216","journal-title":"Spectrochim Acta A"},{"key":"944_CR80","doi-asserted-by":"publisher","first-page":"4914","DOI":"10.1021\/jp055046z","volume":"110","author":"Y Wang","year":"2006","unstructured":"Wang Y, Du X, Miao W, Liang Y (2006) Molecular recognition of cytosine- and guanine-functionalized nucleolipids in the mixed monolayers at the air\u2013water interface and Langmuir\u2013Blodgett films. J Phys Chem B 110:4914\u20134923","journal-title":"J Phys Chem B"},{"key":"944_CR81","doi-asserted-by":"publisher","first-page":"8933","DOI":"10.1021\/jp9718109","volume":"101","author":"DJ Moore","year":"1997","unstructured":"Moore DJ, Rerek ME, Mendelsohn R (1997) FTIR spectroscopy studies of the conformational order and phase behavior of ceramides. J Phys Chem B 101:8933\u20138940","journal-title":"J Phys Chem B"},{"key":"944_CR82","doi-asserted-by":"publisher","first-page":"19","DOI":"10.1016\/S1386-1425(03)00212-9","volume":"60","author":"E James Jebaseelan Samuel","year":"2004","unstructured":"James Jebaseelan Samuel E, Mohan S (2004) FTIR and FT Raman spectra and analysis of poly(4-methyl-1-pentene). Spectrochim Acta Mol Biomol Spectrosc 60:19\u201324","journal-title":"Spectrochim Acta Mol Biomol Spectrosc"},{"key":"944_CR83","doi-asserted-by":"publisher","first-page":"1075","DOI":"10.1002\/bip.360240611","volume":"24","author":"M Majoube","year":"1985","unstructured":"Majoube M (1985) Guanine residue: a normal-coordinate analysis of the vibrational spectra. Biopolymers 24:1075\u20131087","journal-title":"Biopolymers"},{"key":"944_CR84","doi-asserted-by":"publisher","first-page":"333","DOI":"10.1016\/0022-2860(85)87035-6","volume":"131","author":"SG Stepanian","year":"1985","unstructured":"Stepanian SG, Sheina GG, Radchenko ED, Blagoi YP (1985) Theoretical and experimental studies of adenine, purine and pyrimidine isolated molecule structure. J Mol Struct 131:333\u2013346","journal-title":"J Mol Struct"},{"key":"944_CR85","doi-asserted-by":"publisher","first-page":"131","DOI":"10.1002\/cphc.200300862","volume":"5","author":"E Nir","year":"2004","unstructured":"Nir E, H\u00fcnig I, Kleinermanns K, De Vries MS (2004) Conformers of guanosines and their vibrations in the electronic ground and excited states, as revealed by double-resonance spectroscopy and ab initio calculations. ChemPhysChem 5:131\u2013137","journal-title":"ChemPhysChem"},{"key":"944_CR86","doi-asserted-by":"publisher","first-page":"172","DOI":"10.3998\/ark.5550190.0009.514","volume":"2008","author":"AR Tapia-Benavides","year":"2008","unstructured":"Tapia-Benavides AR, Tlahuextl M, Tlahuext H, Gal\u00e1n-Vidala C (2008) Synthesis of Zn compounds derived from 1H-benzimidazol-2-ylmethanamine. Arkivoc 2008:172\u2013186","journal-title":"Arkivoc"},{"key":"944_CR87","doi-asserted-by":"publisher","first-page":"2691","DOI":"10.1039\/c3nj00445g","volume":"37","author":"RP Lopes","year":"2013","unstructured":"Lopes RP, Valero R, Tomkinson J, Marques MPM, Batista de Carvalho LAE (2013) Applying vibrational spectroscopy to the study of nucleobases: adenine as a case-study. New J Chem 37:2691\u20132699","journal-title":"New J Chem"},{"key":"944_CR88","doi-asserted-by":"publisher","first-page":"263","DOI":"10.1016\/j.molstruc.2009.09.040","volume":"938","author":"TA Mohamed","year":"2009","unstructured":"Mohamed TA, Shabaan IA, Zoghaib WM, Husband J, Farag RS, Alajhaz AENMA (2009) Tautomerism, normal coordinate analysis, vibrational assignments, calculated IR, Raman and NMR spectra of adenine. J Mol Struct 938:263\u2013276","journal-title":"J Mol Struct"},{"key":"944_CR89","doi-asserted-by":"publisher","first-page":"103","DOI":"10.1016\/S0040-6031(01)00417-8","volume":"371","author":"V Zele\u00e1k","year":"2001","unstructured":"Zele\u00e1k V, Gy\u00f6ryov\u00e1 K, Ce\u010dkov\u00e1 M (2001) Spectral, thermoanalytical and XRD study of zinc(II) complexes containing adenine and guanosine. Thermochim Acta 371:103\u2013109","journal-title":"Thermochim Acta"},{"key":"944_CR90","doi-asserted-by":"crossref","unstructured":"Hussain R, Rubab SL, Maryam A, Ashraf T, Arshad M, Lal K, Sumrra SH, Ashraf S, Ali B (2023) Synthesis, spectroscopic and nonlinear optical properties, and antimicrobial activity of Cu(II), Co(II), and Ni(II) complexes. Exp Theor Stud","DOI":"10.1021\/acsomega.3c05322"},{"key":"944_CR91","doi-asserted-by":"publisher","first-page":"105847","DOI":"10.1016\/j.bioorg.2022.105847","volume":"125","author":"A Kowalczyk","year":"2022","unstructured":"Kowalczyk A, Piotrowicz M, Gapi\u0144ska M, Trzybi\u0144ski D, Wo\u017aniak K, Golding TM, Stringer T, Smith GS, Czerwieniec R, Kowalski K (2022) Chemistry of glycol nucleic acid (GNA): Synthesis, photophysical characterization and insight into the biological activity of phenanthrenyl GNA constituents. Bioorg Chem 125:105847","journal-title":"Bioorg Chem"},{"key":"944_CR92","doi-asserted-by":"publisher","first-page":"4959","DOI":"10.1039\/b924956g","volume":"12","author":"M Barbatti","year":"2010","unstructured":"Barbatti M, Aquino AJA, Lischka H (2010) The UV absorption of nucleobases: semi-classical ab initio spectra simulations. Phys Chem Chem Phys 12:4959\u20134967","journal-title":"Phys Chem Chem Phys"},{"key":"944_CR93","doi-asserted-by":"publisher","first-page":"22782","DOI":"10.1039\/C9CP04662C","volume":"21","author":"M Sapunar","year":"2019","unstructured":"Sapunar M, Domcke W, Do\u0161li\u0107 N (2019) UV absorption spectra of DNA bases in the 350\u2013190 nm range: assignment and state specific analysis of solvation effects. Phys Chem Chem Phys 21:22782\u201322793","journal-title":"Phys Chem Chem Phys"},{"key":"944_CR94","doi-asserted-by":"publisher","first-page":"281","DOI":"10.1016\/j.ijbiomac.2013.12.013","volume":"64","author":"L Nejdl","year":"2014","unstructured":"Nejdl L, Ruttkay-Nedecky B, Kudr J, Krizkova S, Smerkova K, Dostalova S, Vaculovicova M, Kopel P, Zehnalek J, Trnkova L, Babula P, Adam V, Kizek R (2014) DNA interaction with zinc(II) ions. Int J Biol Macromol 64:281\u2013287","journal-title":"Int J Biol Macromol"},{"key":"944_CR95","doi-asserted-by":"publisher","first-page":"8145","DOI":"10.1039\/C7NJ04630H","volume":"42","author":"A Omerzu","year":"2018","unstructured":"Omerzu A, Turel I (2018) How zinc ions shift and enhance the nucleotide\u2019s fluorescence spectra. New J Chem 42:8145\u20138150","journal-title":"New J Chem"},{"key":"944_CR96","doi-asserted-by":"publisher","first-page":"11367","DOI":"10.1021\/jp026063g","volume":"106","author":"D Onidas","year":"2002","unstructured":"Onidas D, Markovitsi D, Marguet S, Sharonov A, Gustavsson T (2002) Fluorescence properties of DNA nucleosides and nucleotides: a refined steady-state and femtosecond investigation. J Phys Chem B 106:11367\u201311374","journal-title":"J Phys Chem B"},{"key":"944_CR97","doi-asserted-by":"publisher","first-page":"170","DOI":"10.1016\/S0009-2614(98)00036-0","volume":"285","author":"E Espinosa","year":"1998","unstructured":"Espinosa E, Molins E, Lecomte C (1998) Hydrogen bond strengths revealed by topological analyses of experimentally observed electron densities. Chem Phys Lett 285:170\u2013173","journal-title":"Chem Phys Lett"},{"key":"944_CR98","doi-asserted-by":"publisher","first-page":"9895","DOI":"10.1021\/acs.jpca.3c04277","volume":"127","author":"B Abdelaziz","year":"2023","unstructured":"Abdelaziz B, Ch\u00e9rif I, Gassoumi B, Patan\u00e8 S, Ayachi S (2023) Linear and nonlinear optical responses of nitrobenzofurazan-sulfide derivatives: DFT-QTAIM investigation on twisted intramolecular charge transfer. J Phys Chem A 127:9895\u20139910","journal-title":"J Phys Chem A"},{"key":"944_CR99","doi-asserted-by":"publisher","first-page":"75","DOI":"10.4236\/cc.2024.124004","volume":"12","author":"NE Amraoui","year":"2024","unstructured":"Amraoui NE, Hammout\u00e8ne D, Amraoui NE, Hammout\u00e8ne D (2024) DNA base pairs sensors: DFT, QTAIM and NCI-RDG study. Comput Chem 12:75\u201390","journal-title":"Comput Chem"},{"key":"944_CR100","doi-asserted-by":"publisher","first-page":"5289","DOI":"10.3390\/ijms26115289","volume":"26","author":"V Jevtovic","year":"2025","unstructured":"Jevtovic V, Perendija S, Alrashidi AA, Alreshidi MA, Alzahrani EA, Alshammari OAO, Hussien MA, Markovi\u0107 JD, Dimi\u0107 D (2025) Structural, computational, and biomolecular interaction study of Europium(III) and Iron(III) complexes with pyridoxal-semicarbazone ligand. Int J Mol Sci 26:5289","journal-title":"Int J Mol Sci"},{"key":"944_CR101","doi-asserted-by":"publisher","first-page":"100767","DOI":"10.1016\/j.rechem.2023.100767","volume":"5","author":"M Mohmad","year":"2023","unstructured":"Mohmad M, Agnihotri N, Kumar V, Sharma U, Kumar R, Kaviani S, Kumar A, Kamal R (2023) A novel analytical, bioanalytical and theoretical approach to the platinum(II)-3-hydroxy-2-(4-methoxyphenyl)-4H-chromen-4-one complex. Results Chem 5:100767","journal-title":"Results Chem"},{"key":"944_CR102","doi-asserted-by":"publisher","first-page":"10834","DOI":"10.1038\/s41467-024-55192-z","volume":"15","author":"JA Bohn","year":"2024","unstructured":"Bohn JA, Meagher JL, Takata MA, Gon\u00e7alves-Carneiro D, Yeoh ZC, Ohi MD, Smith JL, Bieniasz PD (2024) Functional anatomy of zinc finger antiviral protein complexes. Nat Commun 15:10834","journal-title":"Nat Commun"},{"key":"944_CR103","doi-asserted-by":"publisher","first-page":"2435","DOI":"10.1002\/ejoc.201600189","volume":"2016","author":"N Niwa","year":"2016","unstructured":"Niwa N, Ueda K, Ueno Y (2016) Synthesis of benzene-glycol nucleic acids and their biophysical and biological properties. Eur J Org Chem 2016:2435\u20132443","journal-title":"Eur J Org Chem"},{"key":"944_CR104","doi-asserted-by":"crossref","unstructured":"Meagher JL, Smith JL (2019) Crystal structure of human zinc finger antiviral protein bound to RNA. Worldwide Protein Data Bank","DOI":"10.2210\/pdb6uej\/pdb"}],"container-title":["Journal of Computer-Aided Molecular Design"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/link.springer.com\/content\/pdf\/10.1007\/s10822-026-00944-w.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/link.springer.com\/article\/10.1007\/s10822-026-00944-w","content-type":"text\/html","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/link.springer.com\/content\/pdf\/10.1007\/s10822-026-00944-w.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,10,1]],"date-time":"2026-10-01T07:04:21Z","timestamp":1790838261000},"score":1,"resource":{"primary":{"URL":"https:\/\/link.springer.com\/10.1007\/s10822-026-00944-w"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,10,1]]},"references-count":104,"journal-issue":{"issue":"1","published-online":{"date-parts":[[2026,12]]}},"alternative-id":["944"],"URL":"https:\/\/doi.org\/10.1007\/s10822-026-00944-w","relation":{},"ISSN":["1573-4951"],"issn-type":[{"value":"1573-4951","type":"electronic"}],"subject":[],"published":{"date-parts":[[2026,10,1]]},"assertion":[{"value":"30 June 2026","order":1,"name":"received","label":"Received","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"15 September 2026","order":2,"name":"accepted","label":"Accepted","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"1 October 2026","order":3,"name":"first_online","label":"First Online","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"The authors declare no competing interests.","order":1,"name":"Ethics","label":"Competing interests","group":{"name":"EthicsHeading","label":"Declarations"}}],"article-number":"242"}}