{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,1,14]],"date-time":"2026-01-14T15:19:49Z","timestamp":1768403989306,"version":"3.49.0"},"reference-count":70,"publisher":"Springer Science and Business Media LLC","issue":"1","license":[{"start":{"date-parts":[[2021,1,22]],"date-time":"2021-01-22T00:00:00Z","timestamp":1611273600000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0"},{"start":{"date-parts":[[2021,1,22]],"date-time":"2021-01-22T00:00:00Z","timestamp":1611273600000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0"}],"content-domain":{"domain":["link.springer.com"],"crossmark-restriction":false},"short-container-title":["Sci Rep"],"abstract":"<jats:title>Abstract<\/jats:title><jats:p>From the first month of the COVID-19 pandemic, the potential antiviral properties of hydroxychloroquine (HCQ) and chloroquine (CQ) against SARS-CoV-2 suggested that these drugs could be the appropriate therapeutic candidates. However, their side effects directed clinical tests towards optimizing safe utilization strategies. The noble metal nanoparticles (NP) are promising materials with antiviral and antibacterial properties that can deliver the drug to the target agent, thereby reducing the side effects. In this work, we applied both the quantum mechanical and classical atomistic molecular dynamics approaches to demonstrate the adsorption properties of HCQ\/CQ on Ag, Au, AgAu, and Pt nanoparticles. We found the adsorption energies of HCQ\/CQ towards nanoparticles have the following trend: PtNP\u2009&gt;\u2009AuNP\u2009&gt;\u2009AuAgNP\u2009&gt;\u2009AgNP. This shows that PtNP has the highest affinity in comparison to the other types of nanoparticles. The (non)perturbative effects of this drug on the plasmonic absorption spectra of AgNP and AuNP with the time-dependent density functional theory. The effect of size and composition of NPs on the coating with HCQ and CQ were obtained to propose the appropriate candidate for drug delivery. This kind of modeling could help experimental groups to find efficient and safe therapies. <\/jats:p>","DOI":"10.1038\/s41598-021-81617-6","type":"journal-article","created":{"date-parts":[[2021,1,22]],"date-time":"2021-01-22T11:40:00Z","timestamp":1611315600000},"update-policy":"https:\/\/doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":43,"title":["First principle simulation of coated hydroxychloroquine on Ag, Au and Pt nanoparticles"],"prefix":"10.1038","volume":"11","author":[{"given":"Razieh","family":"Morad","sequence":"first","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Mahmood","family":"Akbari","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Parham","family":"Rezaee","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Amin","family":"Koochaki","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Malik","family":"Maaza","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Zahra","family":"Jamshidi","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"297","published-online":{"date-parts":[[2021,1,22]]},"reference":[{"key":"81617_CR1","doi-asserted-by":"publisher","first-page":"646","DOI":"10.1016\/j.mayocp.2020.02.003","volume":"95","author":"A Shah","year":"2020","unstructured":"Shah, A., Kashyap, R., Tosh, P., Sampathkumar, P. & O\u2019Horo, J. C. Guide to understanding the 2019 novel coronavirus. Mayo Clin. Proc. 95, 646\u2013652 (2020).","journal-title":"Mayo Clin. Proc."},{"key":"81617_CR2","doi-asserted-by":"publisher","first-page":"16","DOI":"10.1038\/s41421-020-0156-0","volume":"6","author":"J Liu","year":"2020","unstructured":"Liu, J. et al. Hydroxychloroquine, a less toxic derivative of chloroquine, is effective in inhibiting SARS-CoV- 2 infection in vitro. Cell Discov. 6, 16 (2020).","journal-title":"Cell Discov."},{"key":"81617_CR3","doi-asserted-by":"publisher","first-page":"269","DOI":"10.1038\/s41422-020-0282-0","volume":"30","author":"M Wang","year":"2020","unstructured":"Wang, M. et al. Remdesivir and chloroquine effectively inhibit the recently emerged novel coronavirus (2019-nCoV) in vitro. Cell Res. 30, 269\u2013271 (2020).","journal-title":"Cell Res."},{"key":"81617_CR4","doi-asserted-by":"publisher","first-page":"732","DOI":"10.1093\/cid\/ciaa237","volume":"71","author":"X Yao","year":"2020","unstructured":"Yao, X. et al. In vitro antiviral activity and projection of optimized dosing design of hydroxychloroquine for the treatment of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2). Clin. Infect. Dis. 71, 732\u2013739 (2020).","journal-title":"Clin. Infect. Dis."},{"key":"81617_CR5","doi-asserted-by":"publisher","first-page":"105949","DOI":"10.1016\/j.ijantimicag.2020.105949","volume":"56","author":"P Gautret","year":"2020","unstructured":"Gautret, P. et al. Hydroxychloroquine and azithromycin as a treatment of COVID-19: results of an open-label non-randomized clinical trial. Int. J. Antimicrob. Agents 56, 105949 (2020).","journal-title":"Int. J. Antimicrob. Agents"},{"key":"81617_CR6","doi-asserted-by":"publisher","first-page":"2411","DOI":"10.1056\/NEJMoa2012410","volume":"382","author":"J Geleris","year":"2020","unstructured":"Geleris, J. et al. Observational study of hydroxychloroquine in hospitalized patients with Covid-19. N. Engl. J. Med. 382, 2411\u20132418 (2020).","journal-title":"N. Engl. J. Med."},{"key":"81617_CR7","doi-asserted-by":"publisher","first-page":"1213","DOI":"10.1016\/j.mayocp.2020.03.024","volume":"95","author":"JR Giudicessi","year":"2020","unstructured":"Giudicessi, J. R., Noseworthy, P. A., Friedman, P. A. & Ackerman, M. J. Urgent guidance for navigating and circumventing the QTc-prolonging and torsadogenic potential of possible pharmacotherapies for coronavirus disease 19 (COVID-19). Mayo Clin. Proc. 95, 1213\u20131221 (2020).","journal-title":"Mayo Clin. Proc."},{"key":"81617_CR8","doi-asserted-by":"publisher","first-page":"229","DOI":"10.1016\/j.medmal.2020.03.004","volume":"50","author":"M Lecuit","year":"2020","unstructured":"Lecuit, M. Chloroquine and COVID-19, where do we stand?. Med. Maladies Infect. 50, 229\u2013230 (2020).","journal-title":"Med. Maladies Infect."},{"key":"81617_CR9","doi-asserted-by":"publisher","DOI":"10.1080\/00498254.2020.1824301","author":"E Karatza","year":"2020","unstructured":"Karatza, E., Ismailos, G., Marangos, M. & Karalis, V. Optimization of hydroxychloroquine dosing scheme based on COVID-19 patients\u2019 characteristics: a review of the literature and simulations. Xenobiotica https:\/\/doi.org\/10.1080\/00498254.2020.1824301 (2020).","journal-title":"Xenobiotica"},{"key":"81617_CR10","doi-asserted-by":"publisher","first-page":"e1003252","DOI":"10.1371\/journal.pmed.1003252","volume":"17","author":"NJ White","year":"2020","unstructured":"White, N. J. et al. COVID-19 prevention and treatment: A critical analysis of chloroquine and hydroxychloroquine clinical pharmacology. PLoS Med 17, e1003252 (2020).","journal-title":"PLoS Med"},{"key":"81617_CR11","doi-asserted-by":"publisher","first-page":"105932","DOI":"10.1016\/j.ijantimicag.2020.105932","volume":"55","author":"P Colson","year":"2020","unstructured":"Colson, P., Rolain, J.-M., Lagier, J.-C., Brouqui, P. & Raoult, D. Chloroquine and hydroxychloroquine as available weapons to fight COVID-19. Int. J. Antimicrob. Agents 55, 105932 (2020).","journal-title":"Int. J. Antimicrob. Agents"},{"key":"81617_CR12","doi-asserted-by":"publisher","first-page":"130","DOI":"10.1093\/ofid\/ofaa130","volume":"7","author":"KA Pastick","year":"2020","unstructured":"Pastick, K. A. et al. Review: Hydroxychloroquine and chloroquine for treatment of SARS-CoV-2 (COVID-19). Open Forum Infect. Dis. 7, 130 (2020).","journal-title":"Open Forum Infect. Dis."},{"key":"81617_CR13","doi-asserted-by":"publisher","first-page":"929","DOI":"10.1056\/NEJMoa2001191","volume":"382","author":"ML Holshue","year":"2020","unstructured":"Holshue, M. L. et al. First case of 2019 novel coronavirus in the United States. N. Engl. J. Med. 382, 929\u2013936 (2020).","journal-title":"N. Engl. J. Med."},{"key":"81617_CR14","doi-asserted-by":"publisher","first-page":"m2263","DOI":"10.1136\/bmj.m2263","volume":"369","author":"I Torjesten","year":"2020","unstructured":"Torjesten, I. Covid-19: Hydroxychloroquine does not benefit hospitalised patients, UK trial finds. BMJ 369, m2263 (2020).","journal-title":"BMJ"},{"key":"81617_CR15","doi-asserted-by":"publisher","first-page":"362","DOI":"10.1016\/j.jddst.2017.04.019","volume":"39","author":"R Pushpalatha","year":"2017","unstructured":"Pushpalatha, R., Selvamuthukumar, S. & Kilimozhi, D. Nanocarrier mediated combination drug delivery for chemotherapy\u2014A review. J. Drug Deliv. Sci. Technol 39, 362\u2013371 (2017).","journal-title":"J. Drug Deliv. Sci. Technol"},{"key":"81617_CR16","doi-asserted-by":"publisher","first-page":"71","DOI":"10.1186\/s12951-018-0392-8","volume":"16","author":"JK Patra","year":"2018","unstructured":"Patra, J. K. et al. Nano based drug delivery systems: Recent developments and future prospects. J. Nanobiotechnol 16, 71 (2018).","journal-title":"J. Nanobiotechnol"},{"key":"81617_CR17","first-page":"696","volume":"42","author":"M Rai","year":"2015","unstructured":"Rai, M., Ingle, A. P., Birla, S., Yadav, A. & Santos, C. A. D. Strategic role of selected noble metal nanoparticles in medicine. Crit. Rev. Microbiol. 42, 696\u2013719 (2015).","journal-title":"Crit. Rev. Microbiol."},{"key":"81617_CR18","doi-asserted-by":"publisher","first-page":"1719","DOI":"10.3390\/nano9121719","volume":"9","author":"M Jeyaraj","year":"2019","unstructured":"Jeyaraj, M., Gurunathan, S., Qasim, M., Kang, M.-H. & Kim, J.-H. A comprehensive review on the synthesis, characterization, and biomedical application of platinum nanoparticles. Nanomaterials 9, 1719 (2019).","journal-title":"Nanomaterials"},{"key":"81617_CR19","doi-asserted-by":"publisher","first-page":"1254","DOI":"10.1007\/s10904-012-9734-4","volume":"22","author":"S Ravindra","year":"2012","unstructured":"Ravindra, S. et al. Development and characterization of curcumin loaded silver nanoparticle hydrogels for antibacterial and drug delivery applications. J. Inorg. Organomet. Polym Mater. 22, 1254\u20131262 (2012).","journal-title":"J. Inorg. Organomet. Polym Mater."},{"key":"81617_CR20","doi-asserted-by":"publisher","first-page":"681","DOI":"10.3390\/nano8090681","volume":"8","author":"A-C Burdusel","year":"2018","unstructured":"Burdusel, A.-C. et al. Biomedical applications of silver nanoparticles: An up-to-date overview. Nanomaterials 8, 681 (2018).","journal-title":"Nanomaterials"},{"key":"81617_CR21","doi-asserted-by":"publisher","first-page":"4951","DOI":"10.1039\/C7CS00152E","volume":"46","author":"D Pedone","year":"2017","unstructured":"Pedone, D., Moglianetti, M., De Luca, E., Bardi, G. & Pompa, P. P. Platinum nanoparticles in nanobiomedicine. Chem. Soc. Rev. 46, 4951\u20134975 (2017).","journal-title":"Chem. Soc. Rev."},{"key":"81617_CR22","doi-asserted-by":"crossref","unstructured":"Pena Gonzalez, C. E. et al. Dendronized anionic gold nanoparticles: Synthesis, characterization, and antiviral activity. Chem. Eur. J. 22, 2987\u20132999 (2016).","DOI":"10.1002\/chem.201504262"},{"key":"81617_CR23","first-page":"1263","volume":"6","author":"DA Geraldo","year":"2016","unstructured":"Geraldo, D. A. et al. Green synthesis of polysaccharides-based gold and silver nanoparticles and their promissory biological activity. Biointerface Res. Appl. Chem. 6, 1263\u20131271 (2016).","journal-title":"Biointerface Res. Appl. Chem."},{"key":"81617_CR24","doi-asserted-by":"publisher","first-page":"151","DOI":"10.1016\/j.jcis.2016.08.003","volume":"482","author":"NR Chowdhury","year":"2016","unstructured":"Chowdhury, N. R., MacGregor- Ramiasa, M., Zilm, P., Majewski, P. & Vasilev, K. \u2018Chocolate\u2019 silver nanoparticles: Synthesis, antibacterial activity and cytotoxicity. J. Colloid Interface Sci. 482, 151\u2013158 (2016).","journal-title":"J. Colloid Interface Sci."},{"key":"81617_CR25","doi-asserted-by":"publisher","first-page":"163","DOI":"10.1016\/j.eujim.2017.05.011","volume":"12","author":"Z Tavaf","year":"2017","unstructured":"Tavaf, Z., Tabatabaei, M., Khalafi- Nezhad, A. & Panahi, F. Evaluation of antibacterial, antibofilm and antioxidant activities of synthesized silver nanoparticles (AgNPs) and casein peptide fragments against Streptococcus mutans. Eur. J. Integr. Med. 12, 163\u2013171 (2017).","journal-title":"Eur. J. Integr. Med."},{"key":"81617_CR26","doi-asserted-by":"publisher","first-page":"25127","DOI":"10.1021\/acsami.6b08234","volume":"8","author":"P Henke","year":"2016","unstructured":"Henke, P. et al. Antibacterial, antiviral, and oxygen-sensing nanoparticles prepared from electrospun materials. ACS Appl. Mater. Interfaces. 8, 25127\u201325136 (2016).","journal-title":"ACS Appl. Mater. Interfaces."},{"key":"81617_CR27","doi-asserted-by":"publisher","first-page":"8894","DOI":"10.3390\/molecules16108894","volume":"16","author":"S Galdiero","year":"2011","unstructured":"Galdiero, S. et al. Silver nanoparticles as potential antiviral agents. Molecules 16, 8894\u20138918 (2011).","journal-title":"Molecules"},{"key":"81617_CR28","doi-asserted-by":"publisher","first-page":"1188","DOI":"10.1021\/acsnano.7b06934","volume":"12","author":"B Villeret","year":"2018","unstructured":"Villeret, B. et al. Silver nanoparticles impair retinoic acid-inducible gene I-mediated mitochondrial antiviral immunity by blocking the autophagic flux in lung epithelial cells. ACS Nano 12, 1188\u20131202 (2018).","journal-title":"ACS Nano"},{"key":"81617_CR29","doi-asserted-by":"publisher","first-page":"732","DOI":"10.3390\/v11080732","volume":"11","author":"D Morris","year":"2019","unstructured":"Morris, D. et al. Antiviral and immunomodulatory activity of silver nanoparticles in experimental RSV infection. Viruses 11, 732 (2019).","journal-title":"Viruses"},{"key":"81617_CR30","first-page":"4679","volume":"7","author":"LS Wang","year":"2012","unstructured":"Wang, L. S., Chuang, M. C. & Ho, J. A. A. Nanotheranostics\u2014A review of recent publications. Int. J. Nanomed. 7, 4679\u20134695 (2012).","journal-title":"Int. J. Nanomed."},{"key":"81617_CR31","doi-asserted-by":"publisher","first-page":"135","DOI":"10.1021\/acs.bioconjchem.6b00591","volume":"28","author":"P Falagan-Lotsch","year":"2017","unstructured":"Falagan-Lotsch, P., Grzincic, E. M. & Murphy, C. J. New advances in nanotechnology-based diagnosis and therapeutics for breast cancer: An assessment of active-targeting inorganic nanoplatforms. Bioconjugate Chem. 28, 135\u2013152 (2017).","journal-title":"Bioconjugate Chem."},{"key":"81617_CR32","doi-asserted-by":"publisher","first-page":"84","DOI":"10.1016\/j.addr.2015.12.012","volume":"109","author":"S Her","year":"2017","unstructured":"Her, S., Jaffray, D. A. & Allen, C. Gold nanoparticles for applications in cancer radiotherapy: Mechanisms and recent advancements. Adv. Drug Deliv. Rev. 109, 84\u2013101 (2017).","journal-title":"Adv. Drug Deliv. Rev."},{"key":"81617_CR33","doi-asserted-by":"publisher","first-page":"1507","DOI":"10.1021\/bc300158k","volume":"23","author":"EC Dreaden","year":"2012","unstructured":"Dreaden, E. C. et al. Antiandrogen gold nanoparticles dual-target and overcome treatment resistance in hormone-insensitive prostate cancer cells. Bioconjugate Chem. 23, 1507\u20131512 (2012).","journal-title":"Bioconjugate Chem."},{"key":"81617_CR34","doi-asserted-by":"publisher","first-page":"43","DOI":"10.3109\/17435390.2010.489207","volume":"5","author":"PV Asharani","year":"2011","unstructured":"Asharani, P. V., Lianwu, Y., Gong, Z. & Valiyaveettil, S. Comparison of the toxicity of silver, gold and platinum nanoparticles in developing zebrafish embryos. Nanotoxicology 5, 43\u201354 (2011).","journal-title":"Nanotoxicology"},{"key":"81617_CR35","doi-asserted-by":"publisher","first-page":"357","DOI":"10.2217\/nnm-2016-0305","volume":"12","author":"PL Lam","year":"2017","unstructured":"Lam, P. L., Wong, W. Y., Bian, Z., Chui, C. H. & Gambari, R. Recent advances in green nanoparticulate systems for drug delivery: Efficient delivery and safety concern. Nanomedicine 12, 357\u2013385 (2017).","journal-title":"Nanomedicine"},{"key":"81617_CR36","doi-asserted-by":"publisher","first-page":"17","DOI":"10.1016\/j.jare.2015.02.007","volume":"7","author":"A Shakeel","year":"2016","unstructured":"Shakeel, A., Mudasir, A., Babu Lal, S. & Saiqa, I. A review on plants extract mediated synthesis of silver nanoparticles for antimicrobial applications: A green expertise. J. Adv. Res. 7, 17\u201328 (2016).","journal-title":"J. Adv. Res."},{"key":"81617_CR37","doi-asserted-by":"publisher","first-page":"32","DOI":"10.1186\/2228-5326-2-32","volume":"2","author":"S Prabhu","year":"2012","unstructured":"Prabhu, S. & Poulose, E. K. Silver nanoparticles: mechanism of antimicrobial action, synthesis, medical applications, and toxicity effects. Int. Nano Lett. 2, 32 (2012).","journal-title":"Int. Nano Lett."},{"key":"81617_CR38","doi-asserted-by":"publisher","first-page":"2957","DOI":"10.2147\/IJN.S127683","volume":"12","author":"H Jahangirian","year":"2017","unstructured":"Jahangirian, H., Lemraski, E. G., Webster, T. J., Rafiee-Moghaddam, R. & Abdollahi, Y. A review of drug delivery systems based on nanotechnology and green chemistry: Green nanomedicine. Int. J. Nanomed. 12, 2957 (2017).","journal-title":"Int. J. Nanomed."},{"key":"81617_CR39","doi-asserted-by":"publisher","first-page":"3865","DOI":"10.1103\/PhysRevLett.77.3865","volume":"77","author":"JP Perdew","year":"1996","unstructured":"Perdew, J. P., Burke, K. & Ernzerhof, M. Generalized gradient approximation made simple. Phys. Rev. Lett. 77, 3865\u20133868 (1996).","journal-title":"Phys. Rev. Lett."},{"key":"81617_CR40","doi-asserted-by":"publisher","first-page":"1456","DOI":"10.1002\/jcc.21759","volume":"327","author":"S Grimme","year":"2011","unstructured":"Grimme, S., Ehrlich, S. & Goerigk, L. Effect of the damping function in dispersion corrected density functional theory. J. Comput. Chem. 327, 1456\u20131465 (2011).","journal-title":"J. Comput. Chem."},{"key":"81617_CR41","first-page":"391","volume":"99","author":"C Fonseca Guerra","year":"1998","unstructured":"Fonseca Guerra, C., Snijders, J. G., te Velde, G. & Baerends, E. J. Towards an order-N DFT method. Theoret. Chem. Acc. 99, 391 (1998).","journal-title":"Theoret. Chem. Acc."},{"key":"81617_CR42","doi-asserted-by":"publisher","first-page":"403","DOI":"10.1080\/00268970010018431","volume":"99","author":"NC Handy","year":"2001","unstructured":"Handy, N. C. & Cohen, A. J. Left-right correlation energy. Mol. Phys. 99, 403\u2013412 (2001).","journal-title":"Mol. Phys."},{"key":"81617_CR43","doi-asserted-by":"publisher","first-page":"799","DOI":"10.1039\/P29930000799","volume":"25","author":"A Klamt","year":"1993","unstructured":"Klamt, A. & Sch\u00fc\u00fcrmann, G. COSMO: A new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradient. J. Chem. Soc. Perkin Trans. 25, 799\u2013805 (1993).","journal-title":"J. Chem. Soc. Perkin Trans."},{"key":"81617_CR44","doi-asserted-by":"publisher","first-page":"3745","DOI":"10.1021\/am300867d","volume":"4","author":"J Schrier","year":"2012","unstructured":"Schrier, J. Carbon dioxide separation with a two-dimensional polymer membrane. ACS Appl. Mater. Interfaces 4, 3745\u20133752 (2012).","journal-title":"ACS Appl. Mater. Interfaces"},{"key":"81617_CR45","doi-asserted-by":"publisher","first-page":"1200","DOI":"10.1139\/p80-159","volume":"58","author":"SH Vosko","year":"1980","unstructured":"Vosko, S. H., Wilk, L. & Nusair, M. Accurate spin-dependent electron liquid correlation energies for local spin density calculations: A critical analysis. Can. J. Phys. 58, 1200\u20131211 (1980).","journal-title":"Can. J. Phys."},{"key":"81617_CR46","doi-asserted-by":"publisher","first-page":"034104","DOI":"10.1063\/1.2820786","volume":"128","author":"K Pierloot","year":"2008","unstructured":"Pierloot, K. & Vancoillie, S. Relative energy of the high-(5T2g) and low-(1A1g) spin states of the ferrous complexes [Fe(L)(NHS4)]: CASPT2 versus density functional theory. J. Chem. Phys. 128, 034104 (2008).","journal-title":"J. Chem. Phys."},{"key":"81617_CR47","doi-asserted-by":"publisher","first-page":"6505","DOI":"10.1063\/1.472460","volume":"105","author":"E Van Lenthe","year":"1996","unstructured":"Van Lenthe, E., Snijders, J. G. & Baerends, E. J. The zero-order regular approximation for relativistic effects: The effect of spin\u2013orbit coupling in closed shell molecules. J. Chem. Phys. 105, 6505\u20136516 (1996).","journal-title":"J. Chem. Phys."},{"key":"81617_CR48","doi-asserted-by":"publisher","first-page":"184103","DOI":"10.1063\/1.4948647","volume":"144","author":"R R\u00fcger","year":"2016","unstructured":"R\u00fcger, R., van Lenthe, E., Heine, T. & Visscher, L. Tight-binding approximations to time-dependent density functional theory\u2014A fast approach for the calculation of electronically excited states. J. Chem. Phys. 144, 184103 (2016).","journal-title":"J. Chem. Phys."},{"key":"81617_CR49","first-page":"7946","volume":"124","author":"N Asadi-Aghbolaghi","year":"2020","unstructured":"Asadi-Aghbolaghi, N., Ruger, R., Jamshidi, Z. & Visscher, L. TD-DFT+TB: An efficient and fast approach for quantum plasmonic excitations. J. Chem. Phys. 124, 7946\u20137955 (2020).","journal-title":"J. Chem. Phys."},{"key":"81617_CR50","doi-asserted-by":"publisher","first-page":"2421","DOI":"10.1103\/PhysRevA.49.2421","volume":"49","author":"R van Leeuwen","year":"1994","unstructured":"van Leeuwen, R. & Baerends, E. J. Exchange-correlation potential with correct asymptotic behavior. Phys. Rev. A 49, 2421\u20132431 (1994).","journal-title":"Phys. Rev. A"},{"key":"81617_CR51","doi-asserted-by":"publisher","first-page":"931","DOI":"10.1002\/jcc.1056","volume":"22","author":"G te Velde","year":"2001","unstructured":"te Velde, G. et al. Chemistry with ADF. J. Comput. Chem. 22, 931\u2013967 (2001).","journal-title":"J. Comput. Chem."},{"key":"81617_CR52","doi-asserted-by":"publisher","first-page":"574","DOI":"10.1524\/zkri.220.5.574.65062","volume":"220","author":"S Scandolo","year":"2005","unstructured":"Scandolo, S. et al. First-principles codes for computational crystallography in the quantum-ESPRESSO package. Z. Kristallogr. Cryst. Mater. 220, 574\u2013579 (2005).","journal-title":"Z. Kristallogr. Cryst. Mater."},{"key":"81617_CR53","doi-asserted-by":"publisher","first-page":"1657","DOI":"10.1021\/ja00214a001","volume":"110","author":"WL Jorgensen","year":"1998","unstructured":"Jorgensen, W. L. & Tirado-Rives, J. The OPLS [optimized potentials for liquid simulations] potential functions for proteins, energy minimizations for crystals of cyclic peptides and crambin. J. Am. Chem. Soc. 110, 1657\u20131666 (1998).","journal-title":"J. Am. Chem. Soc."},{"key":"81617_CR54","doi-asserted-by":"publisher","first-page":"926","DOI":"10.1063\/1.445869","volume":"79","author":"WL Jorgensen","year":"1983","unstructured":"Jorgensen, W. L., Chandrasekhar, J., Madura, J. D., Impey, R. W. & Klein, M. L. Comparison of simple potential functions for simulating liquid water. J. Chem. Phys. 79, 926\u2013935 (1983).","journal-title":"J. Chem. Phys."},{"key":"81617_CR55","doi-asserted-by":"crossref","unstructured":"Hockney, R. W., Eastwood, J. W. Computer Simulation Using Particles (special student ed.) (A. Hilger, Bristol, 1988).","DOI":"10.1201\/9781439822050"},{"key":"81617_CR56","doi-asserted-by":"publisher","first-page":"8742","DOI":"10.1039\/C6CP05562A","volume":"19","author":"A Kyrychenko","year":"2017","unstructured":"Kyrychenko, A., Pasko, D. A. & Kalugin, O. N. Poly(vinyl alcohol) as a water protecting agent for silver nanoparticles: The role of polymer size and structure. Phys. Chem. Chem. Phys. 19, 8742\u20138756 (2017).","journal-title":"Phys. Chem. Chem. Phys."},{"key":"81617_CR57","doi-asserted-by":"publisher","first-page":"6161","DOI":"10.1021\/acs.langmuir.8b00701","volume":"34","author":"W Phanchai","year":"2018","unstructured":"Phanchai, W., Srikulwong, U., Chompoosor, A., Sakonsinsiri, C. & Puangmali, T. Insight into the molecular mechanisms of AuNP-based aptasensor for colorimetric detection: A molecular dynamics approach. Langmuir 34, 6161\u20136169 (2018).","journal-title":"Langmuir"},{"key":"81617_CR58","doi-asserted-by":"publisher","first-page":"1463","DOI":"10.1002\/(SICI)1096-987X(199709)18:12<1463::AID-JCC4>3.0.CO;2-H","volume":"18","author":"B Hess","year":"1997","unstructured":"Hess, B., Bekker, H., Berendsen, H. J. & Fraaije, J. G. LINCS: A linear constraint solver for molecular simulations. J. Comput. Chem. 18, 1463\u20131472 (1997).","journal-title":"J. Comput. Chem."},{"key":"81617_CR59","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1006\/jcph.1995.1039","volume":"117","author":"S Plimpton","year":"1995","unstructured":"Plimpton, S. Fast parallel algorithms for short-range molecular dynamics. J. Comput. Phys. 117, 1\u201319 (1995).","journal-title":"J. Comput. Phys."},{"key":"81617_CR60","unstructured":"Plimpton, S., Pollock, R., Stevens, M. Particle-mesh Ewald and rRESPA for parallel molecular dynamics simulations. in Proceedings of the Eighth SIAM Conference on Parallel Processing for Scientific Computing (1997)."},{"key":"81617_CR61","doi-asserted-by":"publisher","first-page":"19","DOI":"10.1016\/j.softx.2015.06.001","volume":"1\u20132","author":"MJ Abraham","year":"2015","unstructured":"Abraham, M. J. et al. GROMACS: High performance molecular simulations through multilevel parallelism from laptops to supercomputers. SoftwareX 1\u20132, 19\u201325 (2015).","journal-title":"SoftwareX"},{"key":"81617_CR62","doi-asserted-by":"publisher","first-page":"1701","DOI":"10.1002\/jcc.20291","volume":"26","author":"D Van Der Spoel","year":"2005","unstructured":"Van Der Spoel, D. et al. GROMACS: Fast, flexible, and free. J. Comput. Chem. 26, 1701\u20131718 (2005).","journal-title":"J. Comput. Chem."},{"key":"81617_CR63","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. VMD: Visual molecular dynamics. J. Mol. Graph. 14, 33\u201338 (1996).","journal-title":"J. Mol. Graph."},{"key":"81617_CR64","doi-asserted-by":"publisher","first-page":"4391","DOI":"10.1021\/jp070306t","volume":"111","author":"AH Pakiari","year":"2007","unstructured":"Pakiari, A. H. & Jamshidi, Z. Interaction of amino acids with gold and silver clusters. J. Phys. Chem. A 111, 4391\u20134396 (2007).","journal-title":"J. Phys. Chem. A"},{"key":"81617_CR65","doi-asserted-by":"publisher","first-page":"4338","DOI":"10.1021\/jp2080226","volume":"116","author":"Z Aliakbar Tehrani","year":"2012","unstructured":"Aliakbar Tehrani, Z., Jamshidi, Z., Jebeli Javan, M. & Fattahi, A. Interactions of glutathione tripeptide with gold cluster: Influence of intramolecular hydrogen bond on complexation behavior. J. Phys. Chem. A 116, 4338\u20134347 (2012).","journal-title":"J. Phys. Chem. A"},{"key":"81617_CR66","doi-asserted-by":"publisher","first-page":"13238","DOI":"10.1021\/jp0757098","volume":"111","author":"J Granatier","year":"2007","unstructured":"Granatier, J., Urban, M. & Sadlej, A. J. Van der Waals complexes of Cu, Ag, and Au with hydrogen sulfide: The bonding character. J. Phys. Chem. A 111, 13238\u201313244 (2007).","journal-title":"J. Phys. Chem. A"},{"key":"81617_CR67","doi-asserted-by":"publisher","first-page":"2007","DOI":"10.1021\/ci200217w","volume":"51","author":"M Brehm","year":"2011","unstructured":"Brehm, M. & Kirchner, B. TRAVIS\u2014A free analyzer and visualizer for Monte Carlo and molecular dynamics trajectories. J. Chem. Inf. Model. 51, 2007\u20132023 (2011).","journal-title":"J. Chem. Inf. Model."},{"key":"81617_CR68","doi-asserted-by":"publisher","first-page":"2512","DOI":"10.1007\/s11051-014-2512-1","volume":"16","author":"F Ramezani","year":"2014","unstructured":"Ramezani, F., Amanlou, M. & Rafii-Tabar, H. Gold nanoparticle shape effects on human serum albumin corona interface: A molecular dynamic study. J. Nanopart. Res. 16, 2512 (2014).","journal-title":"J. Nanopart. Res."},{"key":"81617_CR69","doi-asserted-by":"publisher","first-page":"1214","DOI":"10.1021\/acs.langmuir.5b03689","volume":"32","author":"A Sambasivam","year":"2016","unstructured":"Sambasivam, A., Sangwai, A. V. & Sureshkumar, R. Self-assembly of nanoparticle-surfactant complexes with rodlike micelles: A molecular dynamics study. Langmuir 32, 1214\u20131219 (2016).","journal-title":"Langmuir"},{"key":"81617_CR70","doi-asserted-by":"publisher","first-page":"7247","DOI":"10.1063\/1.1605936","volume":"119","author":"A Antusek","year":"2003","unstructured":"Antusek, A., Urban, M. & Sadlej, A. J. Lone pair interactions with coinage metal atoms: Weak van der Waals complexes of the coinage metal atoms with water and ammonia. J. Chem. Phys. 119, 7247\u20137262 (2003).","journal-title":"J. Chem. Phys."}],"container-title":["Scientific Reports"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/www.nature.com\/articles\/s41598-021-81617-6.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/www.nature.com\/articles\/s41598-021-81617-6","content-type":"text\/html","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/www.nature.com\/articles\/s41598-021-81617-6.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2022,12,3]],"date-time":"2022-12-03T02:37:24Z","timestamp":1670035044000},"score":1,"resource":{"primary":{"URL":"https:\/\/www.nature.com\/articles\/s41598-021-81617-6"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2021,1,22]]},"references-count":70,"journal-issue":{"issue":"1","published-online":{"date-parts":[[2021,12]]}},"alternative-id":["81617"],"URL":"https:\/\/doi.org\/10.1038\/s41598-021-81617-6","relation":{},"ISSN":["2045-2322"],"issn-type":[{"value":"2045-2322","type":"electronic"}],"subject":[],"published":{"date-parts":[[2021,1,22]]},"assertion":[{"value":"4 June 2020","order":1,"name":"received","label":"Received","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"6 January 2021","order":2,"name":"accepted","label":"Accepted","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"22 January 2021","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","group":{"name":"EthicsHeading","label":"Competing interests"}}],"article-number":"2131"}}