scholarly journals Association Mechanism of Leishmania major Peroxidase and cytochrome c revealed through Brownian and Molecular Dynamics

2016 ◽  
Vol 110 (3) ◽  
pp. 42a
Author(s):  
Scott A. Hollingsworth ◽  
James B. Fields ◽  
Georges Chreifi ◽  
Matthias Heyden ◽  
Anton P. Arce ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Cytochrome C ◽  
Leishmania Major

“Bind and Crawl” Association Mechanism of Leishmania major Peroxidase and Cytochrome c Revealed by Brownian and Molecular Dynamics Simulations

Biochemistry ◽  
2015 ◽  
Vol 54 (49) ◽  
pp. 7272-7282 ◽  
Author(s):  
James B. Fields ◽  
Scott A. Hollingsworth ◽  
Georges Chreifi ◽  
Matthias Heyden ◽  
Anton P. Arce ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Cytochrome C ◽  
Molecular Dynamics Simulations ◽  
Leishmania Major ◽  
Dynamics Simulations

scholarly journals Molecular dynamics approach for capturing calixarenes--proteins interactions: the case of cytochrome c

2020 ◽  
Author(s):  
Alessio Bartocci ◽  
florence szczepaniak ◽  
Tao Jiang ◽  
Natacha Gillet ◽  
Elise Dumont
Keyword(s):  
Molecular Dynamics ◽  
Cytochrome C ◽  
Binding Sites ◽  
Supervised Machine Learning ◽  
Titration Calorimetry ◽  
X Ray ◽  
Poisson Boltzmann ◽  
Bond Network ◽  
Proteins Interactions ◽  
Detailed Picture

Here, we propose a molecular dynamics investigation of the supramolecular association of sulfonatedcalix-[8]-arenes to cytochrome c. The binding sites prone to interactions with sulfonated calixarenescan be identified without prior knowledge of the X-ray structure, and the binding free energiesestimated by molecular mechanics Poisson-Boltzmann surface area (MM-PBSA) post-analysis arefound to be in neat agreement with the isothermal titration calorimetry (ITC) measurements The per-residuedecomposition reveals the detailed picture of this electrostatically-driven association and notably therole of the arginine R13 as a bridge residue between the two main anchoring sites. In addition,the analysis of the residue behavior by means of a supervised machine learning protocol unveils the formation of an hydrogen bond network far from the binding sites, increasing the rigidity of theprotein.

How ABA block polymers activate cytochrome c in toluene: molecular dynamics simulation and experimental observation

2015 ◽  
Vol 17 (16) ◽  
pp. 10708-10714 ◽  
Author(s):  
Gong Chen ◽  
Xian Kong ◽  
Jingying Zhu ◽  
Diannan Lu ◽  
Zheng Liu
Keyword(s):  
Molecular Dynamics ◽  
High Temperature ◽  
Molecular Dynamics Simulation ◽  
Cytochrome C ◽  
Experimental Observation ◽  
Dynamics Simulation ◽  
Block Polymers ◽  
Dispersion Properties

The temperature responsiveness of ABA-polymer-conjugated Cyt c and its improved dispersion properties at high temperature have been investigated through both simulations and experiments.

Sign in / Sign up

Export Citation Format

Share Document