scholarly journals Early stages of the recovery stroke in myosin II studied by molecular dynamics simulations

2011 ◽  
Vol 20 (12) ◽  
pp. 2013-2022 ◽  
Author(s):  
Andrij Baumketner ◽  
Yuri Nesmelov
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Myosin Ii ◽  
Early Stages ◽  
Recovery Stroke ◽  
Dynamics Simulations

scholarly journals Snapshots of the Fragmentation for C70@Single-Walled Carbon Nanotube: Tight-Binding Molecular Dynamics Simulations

2021 ◽  
Vol 22 (8) ◽  
pp. 3929
Author(s):  
Ji Young Lee ◽  
Changhoon Lee ◽  
Eiji Osawa ◽  
Jong Woan Choi ◽  
Jung Chul Sur ◽  
...  
Keyword(s):  
Carbon Nanotubes ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Relative Stability ◽  
Tight Binding ◽  
Energy Calculation ◽  
Single Walled Carbon ◽  
Early Stages ◽  
Dynamics Simulations ◽  
Walled Carbon Nanotubes

In previously reported experimental studies, a yield of double-walled carbon nanotubes (DWCNTs) at C70@Single-walled carbon nanotubes (SWCNTs) is higher than C60@SWCNTs due to the higher sensitivity to photolysis of the former. From the perspective of pyrolysis dynamics, we would like to understand whether C70@SWCNT is more sensitive to thermal decomposition than C60@SWCNT, and the starting point of DWCNT formation, which can be obtained through the decomposition fragmentation of the nanopeapods, which appears in the early stages. We have studied the fragmentation of C70@SWCNT nanopeapods, using molecular dynamics simulations together with the empirical tight-binding total energy calculation method. We got the snapshots of the fragmentation structure of carbon nano-peapods (CNPs) composed of SWCNT and C70 fullerene molecules and the geometric spatial positioning structure of C70 within the SWCNT as a function of dynamics time (for 2 picoseconds) at the temperatures of 4000 K, 5000 K, and 6000 K. In conclusion, the scenario in which C70@SWCNT transforms to a DWCNT would be followed by the fragmentation of C70, after C70, and the SWCNT have been chemically bonding in the early stages. The relative stability of fullerenes in CNPs could be reversed, compared to the ranking of the relative stability of the encapsulated molecules themselves.

Probing the early stages of prion protein (PrP) aggregation with atomistic molecular dynamics simulations

2018 ◽  
Vol 54 (57) ◽  
pp. 8007-8010 ◽  
Author(s):  
Francesca Collu ◽  
Enrico Spiga ◽  
Nesrine Chakroun ◽  
Human Rezaei ◽  
Franca Fraternali
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Prion Protein ◽  
Aggregation Process ◽  
Early Stages ◽  
Dynamics Simulations

We present results extracted from molecular dynamics simulations aimed at investigating the aggregation process of the β-rich ovine prion protein.

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