scholarly journals Unsupervised Learning of Conformational States Present in Molecular Dynamics Simulation Data for Summarization of Equilibrium Conformational Dynamics

2019 ◽  
Vol 116 (3) ◽  
pp. 291a-292a
Author(s):  
Kazi Lutful Kabir ◽  
Nasrin Akhter ◽  
Amarda Shehu
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Unsupervised Learning ◽  
Conformational Dynamics ◽  
Dynamics Simulation ◽  
Simulation Data ◽  
Conformational States

scholarly journals Bringing Molecular Dynamics Simulation Data into View

2019 ◽  
Vol 44 (11) ◽  
pp. 902-913 ◽  
Author(s):  
Peter W. Hildebrand ◽  
Alexander S. Rose ◽  
Johanna K.S. Tiemann
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Dynamics Simulation ◽  
Simulation Data

scholarly journals Conformational dynamics of superoxide dismutase (SOD1) in osmolytes: a molecular dynamics simulation study

RSC Advances ◽  
2020 ◽  
Vol 10 (46) ◽  
pp. 27598-27614 ◽  
Author(s):  
Ishrat Jahan ◽  
Shahid M. Nayeem
Keyword(s):  
Molecular Dynamics ◽  
Superoxide Dismutase ◽  
Molecular Dynamics Simulation ◽  
Simulation Study ◽  
Conformational Dynamics ◽  
Configurational Entropy ◽  
Dynamics Simulation

Change in conformations of apo and holo SOD1 in water and in osmolytes in terms of configurational entropy (S).

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