Concentration effects on the self-assembly of tyrosine molecules

Basit Öğe Kaydı
dc.authorid0000-0001-8776-3032
dc.contributor.authorAhmadabadi, Hajar Nili
dc.contributor.authorMasoudi, Amir Ali
dc.contributor.authorUyaver, Şahin
dc.date.accessioned2022-01-11T10:10:13Z
dc.date.available2022-01-11T10:10:13Z
dc.date.issued2021
dc.departmentTAÜ, Fen Fakültesi, Enerji Bilimi ve Teknolojileri Bölümüen_US
dc.description.abstractMolecular self-assembly is a ubiquitous phenomenon in which individual atoms or molecules set up an ordered structure. It is of high interest for understanding the biology and a variety of diseases at the molecular level. In this work, we studied the self-assembly of tyrosine molecules via extensive molecular dynamics simulations. The formation of structures by self-assembly was systematically studied at various concentrations, from very low to very high. The temperature was kept constant, at which, in our former studies, we have already observed well-formed self-assembled structures. Depending on the concentration, the system displays a wide range of different structures, ranging from freely scattered monomers to very well formed four-fold structures. Different regimes of concentration dependence are observed. The results are proved by calculating the moments of inertia of the structures and the number of hydrogen bonds formed. Free energy landscapes calculated for the number of hydrogen bonds versus the number of contacts within a criterion provide insights into the structures observed.
dc.identifier.citationAhmadabadi, H. N., Masoudi, A. A., & Uyaver, Ş. (2021). Concentration effects on the self-assembly of tyrosine molecules. Physical Chemistry Chemical Physics, 23(39), 22620-22628.
dc.identifier.doi10.1039/d1cp03031k
dc.identifier.endpage22628en_US
dc.identifier.issn1463-9076
dc.identifier.issn1463-9084
dc.identifier.issue39en_US
dc.identifier.scopus2-s2.0-85117174451
dc.identifier.scopusqualityQ1
dc.identifier.startpage22620en_US
dc.identifier.urihttps://hdl.handle.net/20.500.12846/626
dc.identifier.volume23en_US
dc.identifier.wosWOS:000702436600001
dc.identifier.wosqualityQ1
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.institutionauthorUyaver, Şahin
dc.language.isoen
dc.publisherThe Royal Society of Chemistry
dc.relation.ispartofPhysical Chemistry Chemical Physics
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.subjectParticle Mesh Ewalden_US
dc.subjectHydrogen-Bondsen_US
dc.subjectForce-Fieldsen_US
dc.subjectNanofibersen_US
dc.subjectPeptidesen_US
dc.subjectCrystalsen_US
dc.subjectHidrojen Bağlarıen_US
dc.subjectKuvvet Alanlarıen_US
dc.subjectNanolifleren_US
dc.subjectPeptitleren_US
dc.subjectKristalleren_US
dc.subjectWasserstoffbrückenen_US
dc.subjectKraftfelderen_US
dc.subjectNanofasernen_US
dc.subjectPeptideen_US
dc.subjectKristalleen_US
dc.titleConcentration effects on the self-assembly of tyrosine molecules
dc.typeArticle

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