scholarly journals Mg2+-Dependent Methyl Transfer by a Knotted Protein: A Molecular Dynamics Simulation and Quantum Mechanics Study

ACS Catalysis ◽  
2020 ◽  
Vol 10 (15) ◽  
pp. 8058-8068
Author(s):  
Agata P. Perlinska ◽  
Marcin Kalek ◽  
Thomas Christian ◽  
Ya-Ming Hou ◽  
Joanna I. Sulkowska
Keyword(s):  
Molecular Dynamics ◽  
Quantum Mechanics ◽  
Molecular Dynamics Simulation ◽  
Protein A ◽  
Dynamics Simulation ◽  
Methyl Transfer ◽  
Knotted Protein

Effect of conjugated (EK)10 peptide on structural and dynamic properties of ubiquitin protein: a molecular dynamics simulation study

2020 ◽  
Vol 8 (31) ◽  
pp. 6934-6943
Author(s):  
Qing Shao
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Simulation Study ◽  
Dynamic Properties ◽  
Protein A ◽  
Dynamics Simulation ◽  
Allosteric Effect ◽  
Peptide Conjugation ◽  
The Stability

Peptide conjugation modulates the stability and biological acitivty of proteins via the allosteric effect.

scholarly journals Domain focused and residue focused phosphorylation effect on tau protein: A molecular dynamics simulation study

2021 ◽  
Vol 113 ◽  
pp. 104149
Author(s):  
Md Ishak Khan ◽  
Fuad Hasan ◽  
Khandakar Abu Hasan Al Mahmud ◽  
Ashfaq Adnan
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Simulation Study ◽  
Tau Protein ◽  
Protein A ◽  
Dynamics Simulation

scholarly journals Molecular dynamics simulation and experimental study of the surface-display of SPA protein via Lpp-OmpA system for screening of IgG

2020 ◽  
Author(s):  
M Vahed ◽  
F Ramezani ◽  
V. Tafakori ◽  
V.S. Mirbagheri ◽  
A. Najafi ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Human Serum ◽  
Surface Display ◽  
Protein A ◽  
In Silico Analysis ◽  
Dynamics Simulation ◽  
Binding Potential ◽  
Staphylococcal Protein A ◽  
E Coli

Abstract Staphylococcal protein A (SpA) is a major bacterial virulence factor of Staphylococcus aureus. S. aureus is capable of escaping from immune system recognition by the surface display of protein A. The SpA protein is broadly used to purify immunoglobulin G (IgG) antibodies. This study investigates the ability of the fusion of Lpp’-OmpA (46−159) to anchor and display five repeat domains of protein A with 295 residues length (SpA295) of S. aureus on the Escherichia coli cell surface to develop a novel bioadsorbent.First, the binding between Lpp’-OmpA-SPA295 and IgGFc and anticipation of this structure was investigated using molecular dynamics simulation. Then high IgG recovery from human serum by the surface-displayed system of Lpp’-OmpA-SPA295 performed experimentally. In silico analysis showed the binding potential of SPA295 to IgG after surface expression on LPP-OmpA. Surface-engineered E. coli displaying SpA protein and IgG-binding assay with SDS-PAGE analysis exhibited the high potential of the expressed complex on the surface of E. coli for IgG recapture from human serum which is applicable to conventional immune precipitation.

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