scholarly journals Urea and Guanidinium Chloride Denature Protein L in Different Ways in Molecular Dynamics Simulations

2008 ◽  
Vol 94 (12) ◽  
pp. 4654-4661 ◽  
Author(s):  
C. Camilloni ◽  
A. Guerini Rocco ◽  
I. Eberini ◽  
E. Gianazza ◽  
R.A. Broglia ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Guanidinium Chloride ◽  
Protein L ◽  
Denature Protein ◽  
Dynamics Simulations

Microsecond molecular dynamics simulation of guanidinium chloride induced unfolding of ubiquitin

2014 ◽  
Vol 16 (39) ◽  
pp. 21706-21716 ◽  
Author(s):  
Manoj Mandal ◽  
Chaitali Mukhopadhyay
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Molecular Dynamics Simulations ◽  
Dynamics Simulation ◽  
Guanidinium Chloride ◽  
Dynamics Simulations

All atom molecular dynamics simulations have been used to explore the atomic detail mechanism of guanidinium induced unfolding of the protein ubiquitin.

scholarly journals Asymmetric Behavior of Thymidylate Synthase Dimer Subunits in Denaturating Solvent Observed with Molecular Dynamics

2015 ◽  
Vol 2015 ◽  
pp. 1-9
Author(s):  
Filip Leonarski ◽  
Monika Świniarska ◽  
Andrzej Leś
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Thymidylate Synthase ◽  
Guanidinium Chloride ◽  
Guanidinium Hydrochloride ◽  
Asymmetric Behavior ◽  
Partial Unfolding ◽  
Dynamics Simulations

A molecular dynamics simulations of the thymidylate synthase denaturation in chaotrope solvents (urea, guanidinium hydrochloride) were performed on 600 ns timescale. It appeared that this dimeric enzyme undergoes partial unfolding asymmetrically. It was shown also that urea is a better denaturant in the MD condition, as compared to guanidinium chloride. The unfolding occurs first at the external helices (AA 88-118) and follows by the AA 188-200 region. The present results correspond to the suggested in the literature activity of thymidylate synthase through a half-the-site mechanism.

Sign in / Sign up

Export Citation Format

Share Document