Alkali Metal Ion Partitioning with Calix[4]arene-benzo-crown-6 Ionophore in Acidic Medium: Insights from Experiments, Statistical Mechanical Framework, and Molecular Dynamics Simulations

2018 ◽  
Vol 122 (7) ◽  
pp. 2102-2112 ◽  
Author(s):  
Rima Biswas ◽  
Abhigyan Malviya ◽  
Tamal Banerjee ◽  
Pallab Ghosh ◽  
Sk. Musharaf Ali
Keyword(s):  
Molecular Dynamics ◽  
Alkali Metal ◽  
Molecular Dynamics Simulations ◽  
Acidic Medium ◽  
Metal Ion ◽  
Alkali Metal Ion ◽  
Ion Partitioning ◽  
Statistical Mechanical ◽  
Dynamics Simulations

Molecular Dynamics Simulations of Metal Ion Binding to the His-tag Motif

2005 ◽  
Vol 52 (6) ◽  
pp. 1281-1290 ◽  
Author(s):  
Chin-Wen Chen ◽  
Hsuan-Liang Liu ◽  
Jin-Chung Lin ◽  
Yih Ho
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Metal Ion ◽  
Ion Binding ◽  
Metal Ion Binding ◽  
His Tag ◽  
Dynamics Simulations

scholarly journals Synthesis, Physicochemical Studies, Molecular Dynamics Simulations, and Metal-Ion-Dependent Antiproliferative and Antiangiogenic Properties of Cone ICL670-Substituted Calix[4]arenes

ChemPlusChem ◽  
2012 ◽  
Vol 77 (11) ◽  
pp. 1001-1016 ◽  
Author(s):  
Pascal Rouge ◽  
Alexandra Dassonville-Klimpt ◽  
Christine Cézard ◽  
Stéphanie Boudesocque ◽  
Roger Ourouda ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Metal Ion ◽  
Physicochemical Studies ◽  
Dynamics Simulations

Metal ions affect the formation and stability of amyloid β aggregates at multiple length scales

2018 ◽  
Vol 20 (13) ◽  
pp. 8951-8961 ◽  
Author(s):  
Myeongsang Lee ◽  
Jae In Kim ◽  
Sungsoo Na ◽  
Kilho Eom
Keyword(s):  
Molecular Dynamics ◽  
Metal Ions ◽  
Neurodegenerative Disease ◽  
Molecular Dynamics Simulations ◽  
Metal Ion ◽  
Amyloid Β ◽  
Length Scales ◽  
Multiple Length Scales ◽  
Dynamics Simulations

The effect of metal ion on the formation of amyloid β (Aβ) aggregates, which are a hallmark for neurodegenerative disease, was studied based on full atomistic molecular dynamics simulations.

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