scholarly journals Markov State Models Reveal a Two-Step Mechanism of miRNA Loading into the Human Argonaute Protein: Selective Binding followed by Structural Re-arrangement

2015 ◽  
Vol 11 (7) ◽  
pp. e1004404 ◽  
Author(s):  
Hanlun Jiang ◽  
Fu Kit Sheong ◽  
Lizhe Zhu ◽  
Xin Gao ◽  
Julie Bernauer ◽  
...  
Keyword(s):  
Argonaute Protein ◽  
Selective Binding ◽  
Markov State ◽  
Markov State Models ◽  
State Models ◽  
Step Mechanism

scholarly journals Thermodynamics and kinetics of the amyloid-β peptide revealed by Markov state models based on MD data in agreement with experiment

2021 ◽  
Author(s):  
Arghadwip Paul ◽  
Suman Samantray ◽  
Marco Anteghini ◽  
Mohammed Khaled ◽  
Birgit Strodel
Keyword(s):  
Amyloid Β ◽  
Md Simulations ◽  
Amyloid Β Peptide ◽  
Intrinsically Disordered ◽  
Thermodynamics And Kinetics ◽  
Markov State ◽  
Markov State Models ◽  
State Models ◽  
Kinetics Of

The convergence of MD simulations is tested using varying measures for the intrinsically disordered amyloid-β peptide (Aβ). Markov state models show that 20–30 μs of MD is needed to reliably reproduce the thermodynamics and kinetics of Aβ.

scholarly journals Markov state models based on milestoning

2011 ◽  
Vol 134 (20) ◽  
pp. 204105 ◽  
Author(s):  
Christof Schütte ◽  
Frank Noé ◽  
Jianfeng Lu ◽  
Marco Sarich ◽  
Eric Vanden-Eijnden
Keyword(s):  
Markov State ◽  
Markov State Models ◽  
State Models
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