{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,25]],"date-time":"2026-09-25T20:27:40Z","timestamp":1790368060719,"version":"4.1.0"},"reference-count":36,"publisher":"Springer Science and Business Media LLC","issue":"2","license":[{"start":{"date-parts":[[2022,1,25]],"date-time":"2022-01-25T00:00:00Z","timestamp":1643068800000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.springer.com\/tdm"},{"start":{"date-parts":[[2022,1,25]],"date-time":"2022-01-25T00:00:00Z","timestamp":1643068800000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/www.springer.com\/tdm"}],"content-domain":{"domain":["link.springer.com"],"crossmark-restriction":false},"short-container-title":["J Mol Model"],"published-print":{"date-parts":[[2022,2]]},"DOI":"10.1007\/s00894-021-05013-7","type":"journal-article","created":{"date-parts":[[2022,1,25]],"date-time":"2022-01-25T09:03:00Z","timestamp":1643101380000},"update-policy":"https:\/\/doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":5,"title":["Effects of non-essential protein on D-glucose to control diabetes: DFT approach"],"prefix":"10.1007","volume":"28","author":[{"given":"Shreya","family":"Tiwary","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Hemant","family":"Kumar","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Deepti","family":"Pateria","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Mohan L.","family":"Verma","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"297","published-online":{"date-parts":[[2022,1,25]]},"reference":[{"key":"5013_CR1","doi-asserted-by":"publisher","first-page":"470","DOI":"10.3390\/sym12030470","volume":"12","author":"L Lojkova","year":"2020","unstructured":"Lojkova L, Vranov\u00e1 V, Form\u00e1nek P, Dr\u00e1pelov\u00e1 I, Brtnicky M, Datta R (2020) Enantiomers of carbohydrates and their role in ecosystem interactions: a review. Symmetry 12:470. https:\/\/doi.org\/10.3390\/sym12030470","journal-title":"Symmetry"},{"key":"5013_CR2","doi-asserted-by":"publisher","unstructured":"Jo\u00e3o F. Lopes; Elvira M.S.M. Gaspar (2008).\u00a0Simultaneous chromatographic separation of enantiomers, anomers and structural isomers of some biologically relevant monosaccharides. , 1188(1), 34 42. https:\/\/doi.org\/10.1016\/j.chroma.2007.12.016","DOI":"10.1016\/j.chroma.2007.12.016"},{"key":"5013_CR3","doi-asserted-by":"publisher","DOI":"10.1002\/chir.22843","author":"S-V Staden","year":"2018","unstructured":"Staden S-V, Raluca-Ioana; Mitrofan, Grigorina, (2018) Molecular enantiorecognition of <scp>l<\/scp> -glucose and <scp>d<\/scp> -glucose in whole blood samples. Chirality. https:\/\/doi.org\/10.1002\/chir.22843","journal-title":"Chirality"},{"key":"5013_CR4","doi-asserted-by":"publisher","unstructured":"Tessari, Paolo; Lante, Anna; Mosca, Giuliano (2016).\u00a0Essential amino acids: master regulators of nutrition and environmental footprint?. Sci Rep, 6(), 26074\u2013.https:\/\/doi.org\/10.1038\/srep26074","DOI":"10.1038\/srep26074"},{"key":"5013_CR5","doi-asserted-by":"publisher","unstructured":"Yang, Qingqing; Zhao, Dongsheng; Liu, Qiaoquan (2020).\u00a0Connections between amino acid metabolisms in plants: lysine as an example. Front Plant Sci, 11(), 928\u2013.\u00a0https:\/\/doi.org\/10.3389\/fpls.2020.00928","DOI":"10.3389\/fpls.2020.00928"},{"key":"5013_CR6","doi-asserted-by":"publisher","unstructured":"Rose, (2019).\u00a0Amino acid nutrition and metabolism in health and disease. Nutrients, 11(11), 2623\u2013.\u00a0https:\/\/doi.org\/10.3390\/nu11112623","DOI":"10.3390\/nu11112623"},{"key":"5013_CR7","doi-asserted-by":"publisher","unstructured":"Kohlmeier, Martin (2015).\u00a0Nutrient metabolism || amino acids and nitrogen compounds. , (), 265\u2013477.\u00a0https:\/\/doi.org\/10.1016\/B978-0-12-387784-0.00008-0","DOI":"10.1016\/B978-0-12-387784-0.00008-0"},{"issue":"9","key":"5013_CR8","doi-asserted-by":"publisher","first-page":"B3109","DOI":"10.1149\/2.0211909jes","volume":"166","author":"R-I Staden","year":"2019","unstructured":"Staden R-I, Stefan-van; Popa-Tudor, Ioana; Ionescu-Tirgoviste, Constantin; Stoica, Roxana-Adriana; Magerusan, Lidia, (2019) Molecular enantiorecognition of D- and L-glucose in urine and whole blood samples. J Electrochem Soc 166(9):B3109\u2013B3115. https:\/\/doi.org\/10.1149\/2.0211909jes","journal-title":"J Electrochem Soc"},{"key":"5013_CR9","doi-asserted-by":"publisher","unstructured":"Asiimwe, Debrah; Mauti, Godfrey O.; Kiconco, Ritah (2020).\u00a0Prevalence and risk factors associated with type 2 diabetes in elderly patients aged 45\u201380 years at Kanungu District. J Diabetes Res, 2020(), 1\u20135.https:\/\/doi.org\/10.1155\/2020\/5152146","DOI":"10.1155\/2020\/5152146"},{"issue":"7","key":"5013_CR10","doi-asserted-by":"publisher","first-page":"2034","DOI":"10.2337\/dc14-1140","volume":"37","author":"JL Chiang","year":"2014","unstructured":"Chiang JL, Kirkman M, Sue; Laffel, Lori M.B., Peters, Anne L. (2014) Type 1 diabetes through the life span: a position statement of the American Diabetes Association. Diabetes Care 37(7):2034\u20132054. https:\/\/doi.org\/10.2337\/dc14-1140","journal-title":"Diabetes Care"},{"issue":"4","key":"5013_CR11","doi-asserted-by":"publisher","first-page":"269","DOI":"10.5001\/omj.2012.68","volume":"27","author":"AB Olokoba","year":"2012","unstructured":"Olokoba AB, Obateru OA, Olokoba LB (2012) Type 2 diabetes mellitus: a review of current trends. Oman Med J 27(4):269\u2013273. https:\/\/doi.org\/10.5001\/omj.2012.68","journal-title":"Oman Med J"},{"key":"5013_CR12","doi-asserted-by":"publisher","unstructured":"Lund, Marianne N.; Ray, Colin (2017). Control of Maillard reactions in foods: strategies and chemical mechanisms. Journal of Agricultural and Food Chemistry, (), acs.jafc.7b00882\u2013. https:\/\/doi.org\/10.1021\/acs.jafc.7b00882","DOI":"10.1021\/acs.jafc.7b00882"},{"key":"5013_CR13","doi-asserted-by":"publisher","unstructured":"Hemmler, Daniel; Roullier-Gall, Chlo\u00e9; Marshall, James W.; Rychlik, Michael; Taylor, Andrew J.; Schmitt-Kopplin, Philippe (2018).\u00a0Insights into the chemistry of non-enzymatic browning reactions in different ribose-amino acid model systems. Scientific Reports, 8(1), 16879\u2013.\u00a0https:\/\/doi.org\/10.1038\/s41598-018-34335-5","DOI":"10.1038\/s41598-018-34335-5"},{"key":"5013_CR14","doi-asserted-by":"publisher","unstructured":"Lucotti, P.; Setola, E.; Monti, L. D.; Galluccio, E.; Costa, S.; Sandoli, E. P.; Fermo, I.; Rabaiotti, G.; Gatti, R.; Piatti, P. (2006).\u00a0Beneficial effects of a long-term oral L-arginine treatment added to a hypocaloric diet and exercise training program in obese, insulin-resistant type 2 diabetic patients. AJP: Endocrinol Metab, 291(5), E906\u2013E912.\u00a0https:\/\/doi.org\/10.1152\/ajpendo.00002.2006","DOI":"10.1152\/ajpendo.00002.2006"},{"key":"5013_CR15","doi-asserted-by":"publisher","unstructured":"Sogut, Ece; Ertekin Filiz, Bilge; Seydim, Atif Can (2020).\u00a0A model system based on glucose arginine to monitor the properties of Maillard reaction products. J Food Sci Technol, (), \u2013.https:\/\/doi.org\/10.1007\/s13197-020-04615-y","DOI":"10.1007\/s13197-020-04615-y"},{"key":"5013_CR16","doi-asserted-by":"publisher","unstructured":"Sushil K. Jain; Thirunavukkarasu Velusamy; Jennifer L. Croad; Justin L. Rains; Rebeca Bull (2009).\u00a0l-Cysteine supplementation lowers blood glucose, glycated hemoglobin, CRP, MCP-1, and oxidative stress and inhibits NF-\u03baB activation in the livers of Zucker diabetic rats. , 46(12), 1633\u20131638.\u00a0https:\/\/doi.org\/10.1016\/j.freeradbiomed.2009.03.014","DOI":"10.1016\/j.freeradbiomed.2009.03.014"},{"issue":"5","key":"5013_CR17","doi-asserted-by":"publisher","first-page":"1391","DOI":"10.2337\/db05-1082","volume":"55","author":"Y Kaneko","year":"2006","unstructured":"Kaneko Y, Kimura Y, Kimura H, Niki I (2006) L-cysteine inhibits insulin release from the pancreatic -cell: possible involvement of metabolic production of hydrogen sulfide, a novel gasotransmitter. Diabetes 55(5):1391\u20131397. https:\/\/doi.org\/10.2337\/db05-1082","journal-title":"Diabetes"},{"key":"5013_CR18","doi-asserted-by":"publisher","unstructured":"Artacho, Emilio; Gale, Julian D; Soler, Jos\u00e9 M; Garc\u00eda, Alberto; Junquera, Javier; Ordej\u00f3n, Pablo; S\u00e1nchez-Portal, Daniel (2002).\u00a0The SIESTA method for <i>ab initio<\/i> order-<i>N<\/i> materials simulation. , 14(11), 2745\u20132779.\u00a0https:\/\/doi.org\/10.1088\/0953-8984\/14\/11\/302","DOI":"10.1088\/0953-8984\/14\/11\/302"},{"issue":"18","key":"5013_CR19","doi-asserted-by":"publisher","first-page":"3865","DOI":"10.1103\/physrevlett.77.3865","volume":"77","author":"JP Perdew","year":"1996","unstructured":"Perdew JP, Burke K, Ernzerhof M (1996) Generalized gradient approximation made simple 77(18):3865\u20133868. https:\/\/doi.org\/10.1103\/physrevlett.77.3865","journal-title":"Generalized gradient approximation made simple"},{"key":"5013_CR20","unstructured":"Ednara Joice Braga 1 , Brena Tabosa Corpe 1 , M\u00e1rcia Machado Marinho 2 , Emmanuel Silva Marinho, Molecular electrostatic potential surface, HOMO\u2013LUMO, and computational analysis of synthetic drug Rilpivirine, Int J Sci Eng Res, Volume 7, Issue 7, July-2016, ISSN 2229\u20135518"},{"key":"5013_CR21","doi-asserted-by":"publisher","unstructured":"Kurt Stokbro; Jeremy Taylor; Mads Brandbyge; Pablo Ordej\u00f3n (2003).\u00a0TranSIESTA: a spice for molecular electronics. , 1006(none), 212\u2013226.\u00a0https:\/\/doi.org\/10.1196\/annals.1292.014","DOI":"10.1196\/annals.1292.014"},{"key":"5013_CR22","doi-asserted-by":"publisher","unstructured":"Banger, Suman; Nayak, Vikas; Verma, U. P. (2017).\u00a0AIP Conference Proceedings [Author(s) DAE SOLID STATE PHYSICS SYMPOSIUM 2016 - Bhubaneswar, Odisha, India (26\u201330 December 2016)] - cohesive energy of KH+nH (n=0, 2, 6, 8): a DFT study. , 1832(), 140003\u2013.\u00a0https:\/\/doi.org\/10.1063\/1.4980785","DOI":"10.1063\/1.4980785"},{"key":"5013_CR23","doi-asserted-by":"publisher","unstructured":"Mole, Susan J.; Zhou, Xuefeng; Liu, Ruifeng (1996).\u00a0Density Functional Theory (DFT) study of enthalpy of formation. 1. Consistency of DFT energies and atom equivalents for converting DFT energies into enthalpies of formation. J Phys Chem, 100(35), 14665\u201314671.\u00a0https:\/\/doi.org\/10.1021\/jp960801h","DOI":"10.1021\/jp960801h"},{"key":"5013_CR24","doi-asserted-by":"publisher","unstructured":"Pokharia, Sandeep; Joshi, Rachana; Pokharia, Mamta; Yadav, Swatantra Kumar; Mishra, Hirdyesh (2016).\u00a0A density functional theory insight into the structure and reactivity of diphenyltin(IV) derivative of glycylphenylalanine. Main Group Met Chem, 39(3\u20134), \u2013.\u00a0https:\/\/doi.org\/10.1515\/mgmc-2016-0009","DOI":"10.1515\/mgmc-2016-0009"},{"key":"5013_CR25","doi-asserted-by":"publisher","unstructured":"Matczak, Piotr (2016).\u00a0A test of various partial atomic charge models for computations on diheteroaryl ketones and thioketones. Computation, 4(1), 3\u2013.\u00a0https:\/\/doi.org\/10.3390\/computation4010003","DOI":"10.3390\/computation4010003"},{"issue":"2","key":"5013_CR26","doi-asserted-by":"publisher","first-page":"189","DOI":"10.1002\/jcc.10351","volume":"25","author":"C Fonseca","year":"2004","unstructured":"Fonseca C, Guerra; Jan-Willem Handgraaf; Evert Jan Baerends; F. Matthias Bickelhaupt, (2004) Voronoi deformation density (VDD) charges: Assessment of the Mulliken. Bader, Hirshfeld, Weinhold, and VDD methods for charge analysis 25(2):189\u2013210. https:\/\/doi.org\/10.1002\/jcc.10351","journal-title":"Bader, Hirshfeld, Weinhold, and VDD methods for charge analysis"},{"key":"5013_CR27","unstructured":"Amaku Friday James*, Otuokere Ifeanyi Edozie, Theoretical approach on structural aspects of a potent, selective, orally bioavailable hedgehog antagonist, 2-chloro-N-[4-chloro-3-(pyridin-2-yl)phenyl]-4-(methylsulfonyl)benzamide, Indian J Adv Chem Sci 4(1) (2016) 31\u201335"},{"key":"5013_CR28","doi-asserted-by":"publisher","DOI":"10.1016\/j.physe.2021.11481","volume":"133","author":"V Thakur","year":"2021","unstructured":"Thakur V, Kumar N, Rao BK, Verma ML, Sahu HD, Verma S, Choubey AK (2021) Density functional study on hybrid graphene\/h-BN 2D sheets. Physica E 133:114812. https:\/\/doi.org\/10.1016\/j.physe.2021.11481","journal-title":"Physica E"},{"key":"5013_CR29","doi-asserted-by":"publisher","unstructured":"S Verma, A Kumar, H Kumar, R Baghel, N Goel, ML Verma, Ab-initio modelling for gas sensor device: based on Y-doped SnS2 monolayer Physica E: Low-dimensional Systems and Nanostructures 135, 114962, 2022,\u00a0https:\/\/doi.org\/10.1016\/j.physe.2021.114962","DOI":"10.1016\/j.physe.2021.114962"},{"key":"5013_CR30","doi-asserted-by":"publisher","unstructured":"Perdew JP, Parr RG, Levy M, Balduz JL (1982) Density-functional theory for fractional particle number: derivative discontinuities of the energy. Phys Rev Lett 49(23):1691\u20131694. https:\/\/doi.org\/10.1103\/PhysRevLett.49.1691","DOI":"10.1103\/PhysRevLett.49.1691"},{"key":"5013_CR31","doi-asserted-by":"publisher","unstructured":"Chattaraj P, Kumar; Chakraborty, Arindam; Giri, Santanab, (2009) Net electrophilicity. J Phys Chem A 113(37):10068\u201310074. https:\/\/doi.org\/10.1021\/jp904674x","DOI":"10.1021\/jp904674x"},{"issue":"10","key":"5013_CR32","doi-asserted-by":"publisher","first-page":"1966","DOI":"10.1021\/jp065459f","volume":"111","author":"JL G\u00e1zquez","year":"2007","unstructured":"G\u00e1zquez JL, Cedillo A, Vela A (2007) Electrodonating and Electroaccepting Powers. J Phys Chem A 111(10):1966\u20131970. https:\/\/doi.org\/10.1021\/jp065459f","journal-title":"J Phys Chem A"},{"key":"5013_CR33","doi-asserted-by":"publisher","unstructured":"Singh, Anshika N.; Baruah, Meghna M.; Sharma, Neeti (2017).\u00a0Structure Based docking studies towards exploring potential anti-androgen activity of selected phytochemicals against prostate cancer. Sci Rep, 7(1), 1955\u2013.\u00a0https:\/\/doi.org\/10.1038\/s41598-017-02023-5","DOI":"10.1038\/s41598-017-02023-5"},{"key":"5013_CR34","doi-asserted-by":"publisher","unstructured":"Thakur, Vishal; Kumar, Narender; Verma, Mohan L.; Choubey, Anil Kumar; Verma, Swati; Chettri, Bhanu; Sahu, Homendra D.; Rao, B. Keshav (2020).\u00a0Density functional study on hybrid h-BN\/graphene atomic chains. Physica E: Low-dimensional Systems and Nanostructures, 124(), 114316\u2013.https:\/\/doi.org\/10.1016\/j.physe.2020.114316","DOI":"10.1016\/j.physe.2020.114316"},{"issue":"9","key":"5013_CR35","doi-asserted-by":"publisher","first-page":"551","DOI":"10.1038\/nnano.2009.176","volume":"4","author":"K Moth-Poulsen","year":"2009","unstructured":"Moth-Poulsen K, Bj\u00f8rnholm T (2009) Molecular electronics with single molecules in solid-state devices 4(9):551\u2013556. https:\/\/doi.org\/10.1038\/nnano.2009.176","journal-title":"Molecular electronics with single molecules in solid-state devices"},{"key":"5013_CR36","doi-asserted-by":"publisher","unstructured":"S.\u2009M. Lindsay; M.\u2009A. Ratner (2007).\u00a0Molecular transport junctions: clearing mists. , 19(1), 23 31. https:\/\/doi.org\/10.1002\/adma.200601140","DOI":"10.1002\/adma.200601140"}],"container-title":["Journal of Molecular Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/link.springer.com\/content\/pdf\/10.1007\/s00894-021-05013-7.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/link.springer.com\/article\/10.1007\/s00894-021-05013-7\/fulltext.html","content-type":"text\/html","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/link.springer.com\/content\/pdf\/10.1007\/s00894-021-05013-7.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2022,2,4]],"date-time":"2022-02-04T08:07:14Z","timestamp":1643962034000},"score":1,"resource":{"primary":{"URL":"https:\/\/link.springer.com\/10.1007\/s00894-021-05013-7"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2022,1,25]]},"references-count":36,"journal-issue":{"issue":"2","published-print":{"date-parts":[[2022,2]]}},"alternative-id":["5013"],"URL":"https:\/\/doi.org\/10.1007\/s00894-021-05013-7","relation":{"has-preprint":[{"id-type":"doi","id":"10.21203\/rs.3.rs-1038099\/v1","asserted-by":"object"}]},"ISSN":["1610-2940","0948-5023"],"issn-type":[{"value":"1610-2940","type":"print"},{"value":"0948-5023","type":"electronic"}],"subject":[],"published":{"date-parts":[[2022,1,25]]},"assertion":[{"value":"2 November 2021","order":1,"name":"received","label":"Received","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"21 December 2021","order":2,"name":"accepted","label":"Accepted","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"25 January 2022","order":3,"name":"first_online","label":"First Online","group":{"name":"ArticleHistory","label":"Article History"}},{"order":1,"name":"Ethics","group":{"name":"EthicsHeading","label":"Declarations"}},{"value":"The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper.","order":2,"name":"Ethics","group":{"name":"EthicsHeading","label":"Conflict of interest"}}],"article-number":"42"}}