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

Alghamdi, Ebtehal

2010-2019

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

text

application/pdf

2019-05-20

thesis

Master of Science (MS)

Clark Atlanta University

Chemistry

Tandabany, Dinadayalane
Hall, John
Ingram, Conrad

Clark Atlanta University
Atlanta University Center Robert W. Woodruff Library

Georgia--Atlanta

http://hdl.handle.net/20.500.12322/cau.td:2019_alghamdi_ebtehal