Conformational Analysis of Tyrosyl-Lysyl-Threonine Tripeptide Using MM, MD and QM Methods and Its Hyperpolarizability Study

Peptides are important structures that offer opportunities for therapeutic interventions in various diseases. Tyrosyl-Lysyl-Threonine is an peptide structure contains the antiviral, antioxidant and anticancer properties of amino acids its structure. Examination conformational structure, which has great importance on both ability molecule to fulfill biological functions electronic properties, molecular studies. In this study, determination stable conformations optimization most was carried out using mechanical quantum methods. With dynamics simulation studies, changes RMSD Rg values different environments were monitored 10 ns. Additionally, hyperpolarizability study out. As a result it aimed determine optimized geometry tripeptide, nonlinear optical properties.