scholarly journals Markov State Models to Study the Functional Dynamics of Proteins in the Wake of Machine Learning

JACS Au ◽  
2021 ◽  
Author(s):  
Kirill A. Konovalov ◽  
Ilona Christy Unarta ◽  
Siqin Cao ◽  
Eshani C. Goonetilleke ◽  
Xuhui Huang
Keyword(s):  
Machine Learning ◽  
Markov State ◽  
Markov State Models ◽  
Functional Dynamics ◽  
State Models

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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