Conformational Analysis of Tyrosyl-Lysyl-Threonine Tripeptide Using MM, MD and QM Methods and Its Hyperpolarizability Study
Peptides are important structures that offer important opportunities for therapeutic interventions in various diseases. Tyrosyl-Lysyl-Threonine is an important peptide structure that contains the antiviral, antioxidant and anticancer properties of the amino acids in its structure. Examination of the...
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Sakarya University
2022-08-01
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| Series: | Sakarya Üniversitesi Fen Bilimleri Enstitüsü Dergisi |
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| Online Access: | https://dergipark.org.tr/tr/download/article-file/2088678 |
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| author | Serda Kecel Gunduz Bilge Bıçak |
| author_facet | Serda Kecel Gunduz Bilge Bıçak |
| author_sort | Serda Kecel Gunduz |
| collection | DOAJ |
| description | Peptides are important structures that offer important opportunities for therapeutic interventions in various diseases. Tyrosyl-Lysyl-Threonine is an important peptide structure that contains the antiviral, antioxidant and anticancer properties of the amino acids in its structure. Examination of the conformational structure, which has great importance on both the ability of the molecule to fulfill its biological functions and electronic properties, is important for molecular studies. In this study, determination of the stable conformations and optimization of the most stable structure of Tyrosyl-Lysyl-Threonine molecule was carried out using molecular mechanical and quantum mechanical methods. With molecular dynamics simulation studies, the changes in conformational structure, RMSD and Rg values in different environments were monitored for 10 ns. Additionally, the hyperpolarizability study of Tyrosyl-Lysyl-Threonine were carried out. As a result of this study, it was aimed to determine the optimized geometry of the tripeptide, its conformational changes and nonlinear optical properties. |
| format | Article |
| id | doaj-art-ec71a9a9bdc1449a89d2a9a09d2ea027 |
| institution | OA Journals |
| issn | 2147-835X |
| language | English |
| publishDate | 2022-08-01 |
| publisher | Sakarya University |
| record_format | Article |
| series | Sakarya Üniversitesi Fen Bilimleri Enstitüsü Dergisi |
| spelling | doaj-art-ec71a9a9bdc1449a89d2a9a09d2ea0272025-08-20T02:31:52ZengSakarya UniversitySakarya Üniversitesi Fen Bilimleri Enstitüsü Dergisi2147-835X2022-08-0126474575610.16984/saufenbilder.102554128Conformational Analysis of Tyrosyl-Lysyl-Threonine Tripeptide Using MM, MD and QM Methods and Its Hyperpolarizability StudySerda Kecel Gunduz0https://orcid.org/0000-0003-0973-8223Bilge Bıçak1https://orcid.org/0000-0003-1147-006XISTANBUL UNIVERSITY, FACULTY OF SCIENCEISTANBUL UNIVERSITY, FACULTY OF SCIENCEPeptides are important structures that offer important opportunities for therapeutic interventions in various diseases. Tyrosyl-Lysyl-Threonine is an important peptide structure that contains the antiviral, antioxidant and anticancer properties of the amino acids in its structure. Examination of the conformational structure, which has great importance on both the ability of the molecule to fulfill its biological functions and electronic properties, is important for molecular studies. In this study, determination of the stable conformations and optimization of the most stable structure of Tyrosyl-Lysyl-Threonine molecule was carried out using molecular mechanical and quantum mechanical methods. With molecular dynamics simulation studies, the changes in conformational structure, RMSD and Rg values in different environments were monitored for 10 ns. Additionally, the hyperpolarizability study of Tyrosyl-Lysyl-Threonine were carried out. As a result of this study, it was aimed to determine the optimized geometry of the tripeptide, its conformational changes and nonlinear optical properties.https://dergipark.org.tr/tr/download/article-file/2088678peptideconformational analysishyperpolarizability |
| spellingShingle | Serda Kecel Gunduz Bilge Bıçak Conformational Analysis of Tyrosyl-Lysyl-Threonine Tripeptide Using MM, MD and QM Methods and Its Hyperpolarizability Study Sakarya Üniversitesi Fen Bilimleri Enstitüsü Dergisi peptide conformational analysis hyperpolarizability |
| title | Conformational Analysis of Tyrosyl-Lysyl-Threonine Tripeptide Using MM, MD and QM Methods and Its Hyperpolarizability Study |
| title_full | Conformational Analysis of Tyrosyl-Lysyl-Threonine Tripeptide Using MM, MD and QM Methods and Its Hyperpolarizability Study |
| title_fullStr | Conformational Analysis of Tyrosyl-Lysyl-Threonine Tripeptide Using MM, MD and QM Methods and Its Hyperpolarizability Study |
| title_full_unstemmed | Conformational Analysis of Tyrosyl-Lysyl-Threonine Tripeptide Using MM, MD and QM Methods and Its Hyperpolarizability Study |
| title_short | Conformational Analysis of Tyrosyl-Lysyl-Threonine Tripeptide Using MM, MD and QM Methods and Its Hyperpolarizability Study |
| title_sort | conformational analysis of tyrosyl lysyl threonine tripeptide using mm md and qm methods and its hyperpolarizability study |
| topic | peptide conformational analysis hyperpolarizability |
| url | https://dergipark.org.tr/tr/download/article-file/2088678 |
| work_keys_str_mv | AT serdakecelgunduz conformationalanalysisoftyrosyllysylthreoninetripeptideusingmmmdandqmmethodsanditshyperpolarizabilitystudy AT bilgebıcak conformationalanalysisoftyrosyllysylthreoninetripeptideusingmmmdandqmmethodsanditshyperpolarizabilitystudy |