Molecular Insight into Cu2+-Induced Conformational Transitions of Amyloid β-Protein from Fast Kinetic Analysis and Molecular Dynamics Simulations

2021 ◽  
Author(s):  
Shaoying Xu ◽  
Wenjuan Wang ◽  
Xiaoyan Dong ◽  
Yan Sun
Keyword(s):  
Molecular Dynamics ◽  
Kinetic Analysis ◽  
Molecular Dynamics Simulations ◽  
Amyloid Β ◽  
Conformational Transitions ◽  
Amyloid Β Protein ◽  
Β Protein ◽  
Fast Kinetic ◽  
Dynamics Simulations ◽  
Insight Into

scholarly journals Early amyloid β-protein aggregation precedes conformational change

2014 ◽  
Vol 50 (40) ◽  
pp. 5373-5375 ◽  
Author(s):  
Bogdan Barz ◽  
Olujide O. Olubiyi ◽  
Birgit Strodel
Keyword(s):  
Molecular Dynamics ◽  
Protein Aggregation ◽  
Molecular Dynamics Simulations ◽  
Conformational Change ◽  
Amyloid Β ◽  
Amyloid Β Protein ◽  
Β Protein ◽  
Dynamics Simulations

The aggregation of amyloid-β protein (1–42) is studied at experimental concentrations using all-atom molecular dynamics simulations.

scholarly journals Insight into the origin of SARS-CoV-2 through structural analysis of receptor recognition: a molecular simulation study

RSC Advances ◽  
2021 ◽  
Vol 11 (15) ◽  
pp. 8718-8729
Author(s):  
Jixue Sun ◽  
Meijiang Liu ◽  
Na Yang
Keyword(s):  
Molecular Dynamics ◽  
Structural Analysis ◽  
Molecular Dynamics Simulations ◽  
Molecular Simulation ◽  
Simulation Study ◽  
Receptor Recognition ◽  
Dynamics Simulations ◽  
Insight Into

The origin of SARS-CoV-2 through structural analysis of receptor recognition was investigated by molecular dynamics simulations.

Atomistic Simulation of Volumetric Properties of Epoxy Networks: Effect of Monomer Length

Soft Matter ◽  
2021 ◽  
Author(s):  
Ketan S. Khare ◽  
Cameron F Abrams
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Atomistic Simulation ◽  
Volumetric Properties ◽  
Epoxy Networks ◽  
Design Requirements ◽  
Dynamics Simulations ◽  
Insight Into

Properties of epoxy thermosets can be varied broadly to suit design requirements by altering the chemistry of the component agents. Atomistically-detailed molecular dynamics simulations are well-suited for molecular insight into...

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