Novel chair graphene nanotubes as adsorbing medium for alanine and asparagine amino acids – A DFT outlook
Amino acids are required to make protein. The deficiency of amino acids leads to a lack of sleep and mood. Among various amino acids, we conducted the adsorption studies of alanine and asparagine amino acids on a novel one-dimensional material, chair graphene nanotube. The stability of the chair gra...
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Veröffentlicht in: | Journal of molecular graphics & modelling 2024-01, Vol.126, p.108637-108637, Article 108637 |
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description | Amino acids are required to make protein. The deficiency of amino acids leads to a lack of sleep and mood. Among various amino acids, we conducted the adsorption studies of alanine and asparagine amino acids on a novel one-dimensional material, chair graphene nanotube. The stability of the chair graphene nanotube is ensured with the negative formation energy, which is −6.490 eV/atom. The energy band gap of bare chair graphene nanotube is 1.022 eV, which possesses a semiconductor nature. The stable chair graphene nanotube is used as adsorbing material for alanine and asparagine amino acids. Besides, alanine and asparagine are physisorbed on chair graphene nanotubes that are confirmed by the range of adsorption energy from −0.107 eV to −0.718 eV. Upon adsorption of amino acids, the charge transfer outcome shows that chair graphene nanotubes behave as donors of electrons to alanine and asparagine. Further, the changes in the band gap of the chair graphene nanotube are noticed from the results of band structure and PDOS spectrum. The changes in the electron density also reveal the changes in the electronic properties of the chair graphene nanotube owing to alanine and asparagine sorption. The proposed report portrays the adsorption attributes of alanine and asparagine amino acids on 1D chair graphene nanotubes.
[Display omitted]
•The stability of chair graphene nanotubes is ensured.•The alanine and asparagine amino acids are adsorbed over chair graphene nanotubes.•Adsorption of amino acids changes electronic properties of chair graphene nanotubes.•The chair graphene nanotubes can be used to adsorb alanine and asparagine amino acids. |
doi_str_mv | 10.1016/j.jmgm.2023.108637 |
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[Display omitted]
•The stability of chair graphene nanotubes is ensured.•The alanine and asparagine amino acids are adsorbed over chair graphene nanotubes.•Adsorption of amino acids changes electronic properties of chair graphene nanotubes.•The chair graphene nanotubes can be used to adsorb alanine and asparagine amino acids.</description><identifier>ISSN: 1093-3263</identifier><identifier>EISSN: 1873-4243</identifier><identifier>DOI: 10.1016/j.jmgm.2023.108637</identifier><identifier>PMID: 37801810</identifier><language>eng</language><publisher>United States: Elsevier Inc</publisher><subject>Alanine ; Alanine - chemistry ; Amino acids ; Amino Acids - chemistry ; Asparagine ; Charge transfer ; Graphite - chemistry ; Nanotube ; Nanotubes - chemistry</subject><ispartof>Journal of molecular graphics & modelling, 2024-01, Vol.126, p.108637-108637, Article 108637</ispartof><rights>2023 Elsevier Inc.</rights><rights>Copyright © 2023 Elsevier Inc. All rights reserved.</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c356t-9c3dc170b401297cdb0341a850475a98b73c3f83e1bdc9813a63c7a8c09760ba3</citedby><cites>FETCH-LOGICAL-c356t-9c3dc170b401297cdb0341a850475a98b73c3f83e1bdc9813a63c7a8c09760ba3</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktohtml>$$Uhttps://dx.doi.org/10.1016/j.jmgm.2023.108637$$EHTML$$P50$$Gelsevier$$H</linktohtml><link.rule.ids>314,780,784,3550,27924,27925,45995</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/37801810$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>Nagarajan, V.</creatorcontrib><creatorcontrib>Vaishnavi, M.</creatorcontrib><creatorcontrib>Bhuvaneswari, R.</creatorcontrib><creatorcontrib>Chandiramouli, R.</creatorcontrib><title>Novel chair graphene nanotubes as adsorbing medium for alanine and asparagine amino acids – A DFT outlook</title><title>Journal of molecular graphics & modelling</title><addtitle>J Mol Graph Model</addtitle><description>Amino acids are required to make protein. The deficiency of amino acids leads to a lack of sleep and mood. Among various amino acids, we conducted the adsorption studies of alanine and asparagine amino acids on a novel one-dimensional material, chair graphene nanotube. The stability of the chair graphene nanotube is ensured with the negative formation energy, which is −6.490 eV/atom. The energy band gap of bare chair graphene nanotube is 1.022 eV, which possesses a semiconductor nature. The stable chair graphene nanotube is used as adsorbing material for alanine and asparagine amino acids. Besides, alanine and asparagine are physisorbed on chair graphene nanotubes that are confirmed by the range of adsorption energy from −0.107 eV to −0.718 eV. Upon adsorption of amino acids, the charge transfer outcome shows that chair graphene nanotubes behave as donors of electrons to alanine and asparagine. Further, the changes in the band gap of the chair graphene nanotube are noticed from the results of band structure and PDOS spectrum. The changes in the electron density also reveal the changes in the electronic properties of the chair graphene nanotube owing to alanine and asparagine sorption. The proposed report portrays the adsorption attributes of alanine and asparagine amino acids on 1D chair graphene nanotubes.
[Display omitted]
•The stability of chair graphene nanotubes is ensured.•The alanine and asparagine amino acids are adsorbed over chair graphene nanotubes.•Adsorption of amino acids changes electronic properties of chair graphene nanotubes.•The chair graphene nanotubes can be used to adsorb alanine and asparagine amino acids.</description><subject>Alanine</subject><subject>Alanine - chemistry</subject><subject>Amino acids</subject><subject>Amino Acids - chemistry</subject><subject>Asparagine</subject><subject>Charge transfer</subject><subject>Graphite - chemistry</subject><subject>Nanotube</subject><subject>Nanotubes - chemistry</subject><issn>1093-3263</issn><issn>1873-4243</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2024</creationdate><recordtype>article</recordtype><sourceid>EIF</sourceid><recordid>eNp9kLFu2zAQhokiReOmfYEOAccsco46WaSALIHTpAGMdkln4kTRNm1JdEgpQLa-Q94wTxK6djoWIHDk4bsfx4-xbwKmAkR5uZluulU3zSHH1FAlyg9sIpTErMgLPEl3qDDDvMRT9jnGDQCgAvmJnaJUIJSACdv-9E-25WZNLvBVoN3a9pb31PthrG3klE4Tfahdv-KdbdzY8aUPnFrqXSKpbxKzo0Crv8_O9Z6TcU3kr39e-DW_uX3gfhxa77df2McltdF-PdYz9vv2-8P8R7b4dXc_v15kBmflkFUGGyMk1AWIvJKmqQELQWoGhZxRpWqJBpcKragbUymBVKKRpAxUsoSa8IxdHHJ3wT-ONg66c9HYNq1s_Rh1rmSRpOSqSmh-QE3wMQa71LvgOgrPWoDeS9YbvZes95L1QXIaOj_mj3VS8m_k3WoCrg6ATb98cjboaJztTdIXrBl0493_8t8A82aOAA</recordid><startdate>202401</startdate><enddate>202401</enddate><creator>Nagarajan, V.</creator><creator>Vaishnavi, M.</creator><creator>Bhuvaneswari, R.</creator><creator>Chandiramouli, R.</creator><general>Elsevier Inc</general><scope>CGR</scope><scope>CUY</scope><scope>CVF</scope><scope>ECM</scope><scope>EIF</scope><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7X8</scope></search><sort><creationdate>202401</creationdate><title>Novel chair graphene nanotubes as adsorbing medium for alanine and asparagine amino acids – A DFT outlook</title><author>Nagarajan, V. ; Vaishnavi, M. ; Bhuvaneswari, R. ; Chandiramouli, R.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c356t-9c3dc170b401297cdb0341a850475a98b73c3f83e1bdc9813a63c7a8c09760ba3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2024</creationdate><topic>Alanine</topic><topic>Alanine - chemistry</topic><topic>Amino acids</topic><topic>Amino Acids - chemistry</topic><topic>Asparagine</topic><topic>Charge transfer</topic><topic>Graphite - chemistry</topic><topic>Nanotube</topic><topic>Nanotubes - chemistry</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Nagarajan, V.</creatorcontrib><creatorcontrib>Vaishnavi, M.</creatorcontrib><creatorcontrib>Bhuvaneswari, R.</creatorcontrib><creatorcontrib>Chandiramouli, R.</creatorcontrib><collection>Medline</collection><collection>MEDLINE</collection><collection>MEDLINE (Ovid)</collection><collection>MEDLINE</collection><collection>MEDLINE</collection><collection>PubMed</collection><collection>CrossRef</collection><collection>MEDLINE - Academic</collection><jtitle>Journal of molecular graphics & modelling</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Nagarajan, V.</au><au>Vaishnavi, M.</au><au>Bhuvaneswari, R.</au><au>Chandiramouli, R.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Novel chair graphene nanotubes as adsorbing medium for alanine and asparagine amino acids – A DFT outlook</atitle><jtitle>Journal of molecular graphics & modelling</jtitle><addtitle>J Mol Graph Model</addtitle><date>2024-01</date><risdate>2024</risdate><volume>126</volume><spage>108637</spage><epage>108637</epage><pages>108637-108637</pages><artnum>108637</artnum><issn>1093-3263</issn><eissn>1873-4243</eissn><abstract>Amino acids are required to make protein. The deficiency of amino acids leads to a lack of sleep and mood. Among various amino acids, we conducted the adsorption studies of alanine and asparagine amino acids on a novel one-dimensional material, chair graphene nanotube. The stability of the chair graphene nanotube is ensured with the negative formation energy, which is −6.490 eV/atom. The energy band gap of bare chair graphene nanotube is 1.022 eV, which possesses a semiconductor nature. The stable chair graphene nanotube is used as adsorbing material for alanine and asparagine amino acids. Besides, alanine and asparagine are physisorbed on chair graphene nanotubes that are confirmed by the range of adsorption energy from −0.107 eV to −0.718 eV. Upon adsorption of amino acids, the charge transfer outcome shows that chair graphene nanotubes behave as donors of electrons to alanine and asparagine. Further, the changes in the band gap of the chair graphene nanotube are noticed from the results of band structure and PDOS spectrum. The changes in the electron density also reveal the changes in the electronic properties of the chair graphene nanotube owing to alanine and asparagine sorption. The proposed report portrays the adsorption attributes of alanine and asparagine amino acids on 1D chair graphene nanotubes.
[Display omitted]
•The stability of chair graphene nanotubes is ensured.•The alanine and asparagine amino acids are adsorbed over chair graphene nanotubes.•Adsorption of amino acids changes electronic properties of chair graphene nanotubes.•The chair graphene nanotubes can be used to adsorb alanine and asparagine amino acids.</abstract><cop>United States</cop><pub>Elsevier Inc</pub><pmid>37801810</pmid><doi>10.1016/j.jmgm.2023.108637</doi><tpages>1</tpages></addata></record> |
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subjects | Alanine Alanine - chemistry Amino acids Amino Acids - chemistry Asparagine Charge transfer Graphite - chemistry Nanotube Nanotubes - chemistry |
title | Novel chair graphene nanotubes as adsorbing medium for alanine and asparagine amino acids – A DFT outlook |
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