{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,10,14]],"date-time":"2025-10-14T01:05:47Z","timestamp":1760403947159,"version":"build-2065373602"},"reference-count":36,"publisher":"Wiley","issue":"12","license":[{"start":{"date-parts":[[2025,5,7]],"date-time":"2025-05-07T00:00:00Z","timestamp":1746576000000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"}],"content-domain":{"domain":["chemistry-europe.onlinelibrary.wiley.com"],"crossmark-restriction":true},"short-container-title":["ChemPhysChem"],"published-print":{"date-parts":[[2025,6,23]]},"abstract":"<jats:p>A combination of density functional theory (DFT) and classical molecular dynamics simulations is performed to unveil the guiding force in the self\u2010assembly process of the pyrazine\u2010based biopolymers to helical nanostructures. The highlight of the study shows the decisive role of the solvent\u2010ligand H\u2010bonding and the inter\u2010molecular pi\u2010pi stacking not only ensures the unidirectional packing of the helical structure but also the rotation of left\u2010handed to the right\u2010handed helical structure of the molecule. This transition is supported by the bulk release of the \u201cordered\u201d water molecules. The extent of this bonding can be tuned by the temperature, concentration, and type of the metal ions. Smaller ions like Na<jats:sup>+<\/jats:sup> and Al<jats:sup>3+<\/jats:sup> destroy the structure, whereas bigger ions like Zn<jats:sup>2+<\/jats:sup>, Ni<jats:sup>2+<\/jats:sup>, and Au<jats:sup>3+<\/jats:sup> preserve and rotate the structure according to their concentration. The interaction energy between the pyrazine derivatives is found to be high (\u22129000\u2009kJ\u2009mol<jats:sup>\u22121<\/jats:sup>) for right\u2010handed rotation of the helix, which increases further with the addition of D\u2010histidine, forming a superhelical structure (\u221210300\u2009kJ\u2009mol<jats:sup>\u22121<\/jats:sup>). The insights gained from this work can be used to generate nanostructures of desired morphology.<\/jats:p>","DOI":"10.1002\/cphc.202400951","type":"journal-article","created":{"date-parts":[[2025,4,8]],"date-time":"2025-04-08T03:39:09Z","timestamp":1744083549000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Controlling the Morphology and Orientation of the Helical Self\u2010Assembly of Pyrazine Derivatives by Tuning Hydration Shells"],"prefix":"10.1002","volume":"26","author":[{"given":"Samrat","family":"Sarkar","sequence":"first","affiliation":[{"name":"Biophysical and Computational Chemistry Laboratory Department of Chemistry National Institute of Technology Karnataka  Surathkal Mangalore Karnataka 575025 India"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Anjana V.","family":"Mathath","sequence":"additional","affiliation":[{"name":"Biophysical and Computational Chemistry Laboratory Department of Chemistry National Institute of Technology Karnataka  Surathkal Mangalore Karnataka 575025 India"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-0142-7941","authenticated-orcid":false,"given":"Debashree","family":"Chakraborty","sequence":"additional","affiliation":[{"name":"Biophysical and Computational Chemistry Laboratory Department of Chemistry National Institute of Technology Karnataka  Surathkal Mangalore Karnataka 575025 India"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"311","published-online":{"date-parts":[[2025,5,7]]},"reference":[{"key":"e_1_2_8_2_1","doi-asserted-by":"publisher","DOI":"10.3389\/fbioe.2020.00127"},{"key":"e_1_2_8_3_1","doi-asserted-by":"publisher","DOI":"10.1002\/chem.202201082"},{"key":"e_1_2_8_4_1","doi-asserted-by":"publisher","DOI":"10.1021\/acsomega.0c04919"},{"key":"e_1_2_8_5_1","doi-asserted-by":"publisher","DOI":"10.1039\/C7TA02038D"},{"key":"e_1_2_8_6_1","doi-asserted-by":"publisher","DOI":"10.1021\/acsnano.8b03513"},{"key":"e_1_2_8_7_1","doi-asserted-by":"publisher","DOI":"10.1039\/D0CC03682J"},{"key":"e_1_2_8_8_1","doi-asserted-by":"publisher","DOI":"10.1039\/C4CS00191E"},{"key":"e_1_2_8_9_1","doi-asserted-by":"publisher","DOI":"10.1002\/smll.201501783"},{"key":"e_1_2_8_10_1","doi-asserted-by":"publisher","DOI":"10.1002\/chem.202300185"},{"key":"e_1_2_8_11_1","doi-asserted-by":"publisher","DOI":"10.1021\/jp311795b"},{"key":"e_1_2_8_12_1","doi-asserted-by":"publisher","DOI":"10.1002\/cphc.201700180"},{"key":"e_1_2_8_13_1","doi-asserted-by":"publisher","DOI":"10.1038\/nchem.1899"},{"key":"e_1_2_8_14_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.dyepig.2019.107586"},{"key":"e_1_2_8_15_1","doi-asserted-by":"publisher","DOI":"10.1002\/ange.201908669"},{"key":"e_1_2_8_16_1","doi-asserted-by":"publisher","DOI":"10.1002\/anie.202207416"},{"key":"e_1_2_8_17_1","doi-asserted-by":"publisher","DOI":"10.1002\/advs.202101101"},{"key":"e_1_2_8_18_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.ccr.2012.04.001"},{"key":"e_1_2_8_19_1","doi-asserted-by":"publisher","DOI":"10.3390\/molecules27113467"},{"key":"e_1_2_8_20_1","doi-asserted-by":"publisher","DOI":"10.1016\/S0009-3084(02)00005-1"},{"key":"e_1_2_8_21_1","doi-asserted-by":"publisher","DOI":"10.1039\/C5SC02971F"},{"key":"e_1_2_8_22_1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.37.785"},{"key":"e_1_2_8_23_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.1674902"},{"key":"e_1_2_8_24_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.softx.2015.06.001"},{"key":"e_1_2_8_25_1","doi-asserted-by":"publisher","DOI":"10.1002\/prot.22711"},{"key":"e_1_2_8_26_1","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.21367"},{"key":"e_1_2_8_27_1","doi-asserted-by":"publisher","DOI":"10.1186\/1756-0500-5-367"},{"key":"e_1_2_8_28_1","doi-asserted-by":"publisher","DOI":"10.1021\/jp003020w"},{"key":"e_1_2_8_29_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.2121687"},{"key":"e_1_2_8_30_1","doi-asserted-by":"publisher","DOI":"10.1021\/ct400751u"},{"key":"e_1_2_8_31_1","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.21224"},{"key":"e_1_2_8_32_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.2408420"},{"key":"e_1_2_8_33_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.328693"},{"key":"e_1_2_8_34_1","doi-asserted-by":"crossref","unstructured":"U.Essmann L.Perera M. L.Berkowitz T.Darden H.Lee L. G.Pedersen J. Chem. Phys.1995 103 8577.","DOI":"10.1063\/1.470117"},{"key":"e_1_2_8_35_1","doi-asserted-by":"publisher","DOI":"10.1021\/i160019a011"},{"key":"e_1_2_8_36_1","doi-asserted-by":"publisher","DOI":"10.1002\/(SICI)1096-987X(199709)18:12<1463::AID-JCC4>3.0.CO;2-H"},{"key":"e_1_2_8_37_1","doi-asserted-by":"publisher","DOI":"10.1016\/0263-7855(96)00018-5"}],"container-title":["ChemPhysChem"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/chemistry-europe.onlinelibrary.wiley.com\/doi\/pdf\/10.1002\/cphc.202400951","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2025,10,13]],"date-time":"2025-10-13T21:01:13Z","timestamp":1760389273000},"score":1,"resource":{"primary":{"URL":"https:\/\/chemistry-europe.onlinelibrary.wiley.com\/doi\/10.1002\/cphc.202400951"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2025,5,7]]},"references-count":36,"journal-issue":{"issue":"12","published-print":{"date-parts":[[2025,6,23]]}},"alternative-id":["10.1002\/cphc.202400951"],"URL":"https:\/\/doi.org\/10.1002\/cphc.202400951","archive":["Portico"],"relation":{},"ISSN":["1439-4235","1439-7641"],"issn-type":[{"type":"print","value":"1439-4235"},{"type":"electronic","value":"1439-7641"}],"subject":[],"published":{"date-parts":[[2025,5,7]]},"assertion":[{"value":"2024-10-09","order":0,"name":"received","label":"Received","group":{"name":"publication_history","label":"Publication History"}},{"value":"2025-05-07","order":3,"name":"published","label":"Published","group":{"name":"publication_history","label":"Publication History"}}],"article-number":"e202400951"}}