Theoretical investigation on the binding of lysine-containing peptides with dodecyl sulfate ion using semi-empirical calculations

2007 ◽  
Vol 806 (1-3) ◽  
pp. 205-211 ◽  
Author(s):  
Mohammad Motamedi ◽  
S. Zahra Bathaie ◽  
Bahram Hemmateenejad
Keyword(s):  
Theoretical Investigation ◽  
Sulfate Ion ◽  
Dodecyl Sulfate ◽  
Semi Empirical

Theoretical investigation of Ramachandran plot of N-formyl-L-alanine-amide

2019 ◽  
Author(s):  
Chem Int
Keyword(s):  
Genetic Algorithm ◽  
Theoretical Investigation ◽  
Energy Analysis ◽  
Empirical Method ◽  
Conformational Space ◽  
Ramachandran Plot ◽  
Global Minima ◽  
Reasonable Time ◽  
Semi Empirical

The full conformational space of N-formyl-L-alanine-amide was explored by the semi-empirical method AM1 coupled to the Multi Niche Crowding (MNC) genetic algorithm implemented in a package of programs developed in our laboratory. The structural and energy analysis of the resulting conformational space E(,ψ) exhibits 5 regions or minima ɣL, ɣD, ɛL, D and αD. The technique provides better detection of local and global minima within a reasonable time.

scholarly journals Structural Study and Antibacterial Activity of Cetylpyridinium Dodecyl Sulfate Ion Pair

2021 ◽  
Vol 12 (3) ◽  
pp. 3501-3512
Keyword(s):  
Antibacterial Activity ◽  
Structural Study ◽  
Ion Pair ◽  
Sulfate Ion ◽  
Dodecyl Sulfate ◽  
Interionic Interactions

A bactericidal and structural study on the cetylpyridinium dodecyl sulfate ion pair has been taken. The ion pair was a subject of numerous investigations, and its properties are widely discussed in different works. However, systematic studies on the specific interionic interactions in this ion pair are absent in the literature. To fill the gap in knowledge on the structure of cetylpyridinium dodecyl sulfate, we have synthesized this ion pair and characterized it with XRD, NMR, and DFT techniques. Moreover, antibacterial activity against various bacteria strains was analyzed.

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