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However, the current commonly used force fields are limited by the electrostatic description offered by atomic charge, dipole and at most quadrupole moments, failing to capture the anisotropic picture of electronic features. Actually, the distribution of electrons around atomic nuclei is not spherically symmetric but is geometry dependent. A multipolar electrostatic model based on high rank multipole moments is described in this work, which allows us to combine polarizability and anisotropy of electron density. RNA secondary structure was taken as a research system, and its substructures including stem, loops (hairpin loop, bulge loop, internal loop, and multi\u2010branch loop), and pseudoknots (H\u2010type and K\u2010type) were investigated, respectively, as well as the hairpin. First, the atom\u2013atom electrostatic properties derived from one chain of a duplex RNA 2MVY in our previous work (Ref. 58) were measured by the pilot RNA systems of hairpin, hairpin loop, stem, and H\u2010type pseudoknot, respectively. The prediction results were not satisfactory. Consequently, to obtain a general set of electrostatic parameters for RNA force fields, the convergence behavior of the atom\u2013atom electrostatic interactions in the pilot RNA systems was explored using high rank atomic multipole moments. The pilot RNA systems were cut into four types of different\u2010sized molecular fragments, and the single nucleotide fragment and nucleotide\u2010paired fragment proved to be the most reasonable systems for base\u2010unpairing regions and base\u2010pairing regions to investigate the convergence behavior of all types of atom\u2013atom electrostatic interactions, respectively. Transferability of the electrostatic properties drawn from the pilot RNA systems to the corresponding test systems was also investigated. Furthermore, the convergence behavior of atomic electrostatic interactions in other substructures including bulge loop, internal loop, multi\u2010branch loop, and K\u2010type pseudoknot was expected to be modeled via the hairpin.<\/jats:p>","DOI":"10.1002\/jcc.26497","type":"journal-article","created":{"date-parts":[[2021,2,18]],"date-time":"2021-02-18T02:41:27Z","timestamp":1613616087000},"page":"771-786","update-policy":"http:\/\/dx.doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":3,"title":["Multipolar electrostatics for hairpin and pseudoknots in RNA<\/scp>: Improving the accuracy of force field potential energy function"],"prefix":"10.1002","volume":"42","author":[{"ORCID":"http:\/\/orcid.org\/0000-0003-1141-6098","authenticated-orcid":false,"given":"Yongna","family":"Yuan","sequence":"first","affiliation":[{"name":"School of Information Science & Engineering, Lanzhou University Lanzhou Gansu China"}]},{"given":"Shaowei","family":"Fu","sequence":"additional","affiliation":[{"name":"School of Information Science & Engineering, Lanzhou University Lanzhou Gansu China"}]},{"given":"Dongxu","family":"Huo","sequence":"additional","affiliation":[{"name":"School of Information Science & Engineering, Lanzhou University Lanzhou Gansu China"}]},{"given":"Wei","family":"Su","sequence":"additional","affiliation":[{"name":"School of Information Science & Engineering, Lanzhou University Lanzhou Gansu China"}]},{"given":"Ruisheng","family":"Zhang","sequence":"additional","affiliation":[{"name":"School of Information Science & Engineering, Lanzhou University Lanzhou Gansu China"}]},{"given":"Jiaxuan","family":"Wei","sequence":"additional","affiliation":[{"name":"School of Information Science & Engineering, Lanzhou University Lanzhou Gansu China"}]}],"member":"311","published-online":{"date-parts":[[2021,2,15]]},"reference":[{"key":"e_1_2_7_2_1","doi-asserted-by":"publisher","DOI":"10.1038\/s41467-018-07882-8"},{"key":"e_1_2_7_3_1","doi-asserted-by":"publisher","DOI":"10.1126\/scitranslmed.aaw8412"},{"key":"e_1_2_7_4_1","doi-asserted-by":"publisher","DOI":"10.1038\/s41586-019-1618-0"},{"key":"e_1_2_7_5_1","first-page":"1","volume":"1471","author":"Angelbello A. 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