8567

7950

كارشناسي ارشد

ماده چگال

اصفهان: دانشگاه صنعتي اصفهان، دانشكده فيزيك

1392

نه،86ص.: مصور،نمودار

ص.ع.به فارسي و انگليسي

جواد هاشمي فر

مجتبي اعلايي

7/12/92

علي رستم نژادي، اسماعيل عبدالحسيني

فيزيك

ID7950

به فارسي و انگليسي: قابل رويت در نسخه ديجيتالي

AbstractRecent findings show that the functionality of the proteins is mainly influenced by their folding states and many of the illnesses are due to misfolding of proteins and peptides For this reason investigationof protein folding has recently much attention in ab initio computational society The goal of thepresent project is investigating the effects of metal ion on the folding and optical absorption spectraof the Ac Ala4 LysH proteins At first we characterized the more important minima of the potentialenergy surface of the system using classical force fields and then refined these minima using quantmcomputations within density functional theory and the full potential approach Then the opticalabsorption spectra of the lowest energy minima were investigate using time dependent densityfunctional theory and utilization of the pseudo potential technique Then the Na ion was adsorbedto the system and the caps of the system were removed Similar to the pristine protein the lowestenergy minima of the potential energy surface of the ion adsorbed protein and their absorptionspectras were calculated We observed that the Na ion replaces some of the Hydrogen bonds withstronger ion oxygen bond and reduces the absorption spectra intensity Moreover these ion oxygenchemical bonds give rises to an annular form for the protein around an axis passing through the Na ion Keywords Peptide Protein Time Dependent Density Functional Theory Optical Absorption Spectra Born Openheimer surface Force Fields Sodium Ion

جواد هاشمي فر

مجتبي اعلايي

علي رستم نژادي، اسماعيل عبدالحسيني