DFT Study on the Binding of Selected Metal Ions with Phenylalanine Dipeptide, 2019

Collection:
Atlanta University and Clark Atlanta University Theses and Dissertations
Title:
DFT Study on the Binding of Selected Metal Ions with Phenylalanine Dipeptide, 2019
Creator:
Alghamdi, Ebtehal
Contributor to Resource:
Tandabany, Dinadayalane
Hall, John
Ingram, Conrad
Date of Original:
2019-05-20
Subject:
Degrees, Academic
Dissertations, Academic
Location:
United States, Georgia, Fulton County, Atlanta, 33.749, -84.38798
Medium:
dissertations
theses
Type:
Text
Format:
application/pdf
Description:
Degree Type: thesis
Degree Name: Master of Science (MS)
Date of Degree: 2019
Granting Institution: Clark Atlanta University
Department/ School: Chemistry
In this study, M06-2X/6-311+G(2d,2p) level calculations were performed to examine the binding energies and vibrational frequencies of different conformers of phenylalanine dipeptide interacting with metal ions (Na+, K+, Mg2+ and Ca2+). Four conformers were selected from the list of 20 most stable structures. The main goal was to understand the influence of conformers on the binding affinity of metal ions with different conformers of phenylalanine dipeptide. In agreement with experimental results, interactions of metal ions with two aromatic rings along with lone pair electrons of oxygen produced high stability. Binding energy was lowest for the metal ion interacting with only one aromatic ring. This study revealed the binding affinity order of metal ions Mg2+ > Ca2+ > Na+ > K+ with any of the conformers considered for phenylalanine dipeptide. KEYWORDS: Biochemistry, Physical Chemistry
Metadata URL:
http://hdl.handle.net/20.500.12322/cau.td:2019_alghamdi_ebtehal
Language:
eng
Holding Institution:
Clark Atlanta University
Rights:
Rights Statement information

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