Lab-in-Silico https://sciengpub.com/lab-in-silico <p><strong>Lab-in-Silico</strong> (<em>eISSN</em>: <strong>2717-1922</strong>) is a multidisciplinary international research journal established by <strong>SciEng Publishing Group</strong> (<a href="https://sciengpub.com">https://sciengpub.com</a>) covering all fields of scientific works <em>in silico</em>.</p> <p>Computational Chemistry, Computational Physics, Computational Biology, Computational Mathematics, Computational Material Science, Computational Drug Design, and all other fields of theory and computations are very much welcome to this journal.</p> <p>This double-blind peer-reviewed journal aims to provide a rapid-processing platform for researchers from all around the world to share their latest findings.</p> <p>The journal policy is pure Open Access without article processing charges and all published articles of this journal are freely available for readers through online system at the journal homepage; <a href="https://lab-in-silico.com">https://lab-in-silico.com</a> without any subscription fee.</p> <p><strong>Lab-in-Silico</strong> has been publishing twice a year (2 issues per year; June and December) accepting all Original Research and Review Articles in addition to Short Communications and Letters.</p> <p>Please submit your manuscripts to<strong> Lab-in-Silico</strong> through <a href="https://www.sciengpub.com/lab-in-silico/about/submissions">on-line submission system</a> at the journal website: <a href="https://lab-in-silico.com">https://lab-in-silico.com</a></p> <p><strong>In case of any questions, please contact us;</strong> <em>E-mail</em>: <a href="https://www.sciengpub.com/lab-in-silico/management/settings/context/mailto:lab-in-silico@sciengpub.com">lab-in-silico@sciengpub.com</a></p> SciEng Publishing Group en-US Lab-in-Silico 2717-1922 Density Functional Theory Analyses of Non-Covalent Complex Formation of 6-Thioguanine and Coronene https://sciengpub.com/lab-in-silico/article/view/labinsilico21022057 <p>Quantum-chemical density functional theory (DFT) calculations were performed to examine the idea complex formation of 6-thioguanine (6TG) and coronene (COR) resulting 6TG@COR. The models were optimized to obtain the stabilized model of 6TG@COR complex system. 6TG was relaxed perpendicularly to the COR surface with possibility of existence of non-classical hydrogen bonds. The complex strength and formation were confirmed by the obtained values of energies for adsorption and frontier molecular orbitals (FMO). Additional visualized infrared (IR) spectra and density of states (DOS) diagrams also confirmed such 6TG@COR complex formation. Further analyses of atomic bond distances and Mulliken charges indicated the most significant changes of atomic features for those atoms of 6TG close to the interacting region with the COR surface. The achievements revealed the possibility of increasing efficiency and reducing deficiency by preventing 6TG from interacting with other substances in the combination mode with the COR surface. As a consequence, the results of this work proposed stable 6TG@COR complex system.</p> Hasan Zandi Kun Harismah Copyright (c) 2021 Lab-in-Silico https://creativecommons.org/licenses/by/4.0 2021-03-13 2021-03-13 2 2 57 62 10.22034/labinsilico21022057