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

ACS Chemical Neuroscience ◽

10.1021/acschemneuro.0c00502 ◽

2021 ◽

Author(s):

Shaoying Xu ◽

Wenjuan Wang ◽

Xiaoyan Dong ◽

Yan Sun

Keyword(s):

Molecular Dynamics ◽

Kinetic Analysis ◽

Molecular Dynamics Simulations ◽

Conformational Transitions ◽

Amyloid Β Protein ◽

Fast Kinetic ◽

Dynamics Simulations ◽

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Early amyloid β-protein aggregation precedes conformational change

Chemical Communications ◽

10.1039/c3cc48704k ◽

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 Protein ◽

Dynamics Simulations

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

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New Insight into Amyloid-β Fibril Growth and its Inhibition: Kinetic Network Analysis of Multi-Scale Molecular Dynamics Simulations

Biophysical Journal ◽

10.1016/j.bpj.2014.11.2711 ◽

2015 ◽

Vol 108 (2) ◽

pp. 495a-496a

Author(s):

Wei Han ◽

Klaus Schulten

Keyword(s):

Molecular Dynamics ◽

Network Analysis ◽

Molecular Dynamics Simulations ◽

Multi Scale ◽

Inhibition Kinetic ◽

Dynamics Simulations ◽

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Faculty Opinions recommendation of Hydration interaction between phospholipid membranes: insight into different measurement ensembles from atomistic molecular dynamics simulations.

Faculty Opinions – Post-Publication Peer Review of the Biomedical Literature ◽

10.3410/f.718205837.793488403 ◽

2013 ◽

Author(s):

Nathan Baker ◽

Jaehun Chun

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Phospholipid Membranes ◽

Dynamics Simulations ◽

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

RSC Advances ◽

10.1039/d1ra00127b ◽

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 ◽

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

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Structural insight into epothilones antitumor activity based on the conformational preferences and tubulin binding modes of epothilones A and B obtained from molecular dynamics simulations

Journal of Biomolecular Structure and Dynamics ◽

10.1080/07391102.2014.911702 ◽

2014 ◽

Vol 33 (4) ◽

pp. 789-803 ◽

Author(s):

Verónica A. Jiménez ◽

Joel B. Alderete ◽

Karen R. Navarrete

Keyword(s):

Molecular Dynamics ◽

Antitumor Activity ◽

Molecular Dynamics Simulations ◽

Binding Modes ◽

Conformational Preferences ◽

Tubulin Binding ◽

Structural Insight ◽

Dynamics Simulations ◽

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Mechanistic Insights from Molecular Dynamics Simulations of Large-Scale Conformational Transitions in the INDY Transport Cycle

Biophysical Journal ◽

10.1016/j.bpj.2020.11.153 ◽

2021 ◽

Vol 120 (3) ◽

pp. 3a-4a

Author(s):

Noah Trebesch ◽

David B. Sauer ◽

Da-Neng Wang ◽

Emad Tajkhorshid

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Large Scale ◽

Conformational Transitions ◽

Transport Cycle ◽

Dynamics Simulations

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Cross Dimerization of Amyloid-β and αSynuclein Proteins in Aqueous Environment: A Molecular Dynamics Simulations Study

PLoS ONE ◽

10.1371/journal.pone.0106883 ◽

2014 ◽

Vol 9 (9) ◽

pp. e106883 ◽

Author(s):

Jaya C. Jose ◽

Prathit Chatterjee ◽

Neelanjana Sengupta

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Aqueous Environment ◽

Dynamics Simulations

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Insight into the stabilization of A-DNA by specific ion association: spontaneous B-DNA to A-DNA transitions observed in molecular dynamics simulations of d[ACCCGCGGGT]2 in the presence of hexaamminecobalt(III)

Structure ◽

10.1016/s0969-2126(97)00282-7 ◽

1997 ◽

Vol 5 (10) ◽

pp. 1297-1311 ◽

Author(s):

Thomas E Cheatham ◽

Peter A Kollman

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Ion Association ◽

Dynamics Simulations ◽

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Discrete Molecular Dynamics simulations on hexameric amyloid-β (1-40) and (1-42) models

Biophysical Journal ◽

10.1016/j.bpj.2008.12.1914 ◽

2009 ◽

Vol 96 (3) ◽

pp. 219a

Author(s):

Sijung Yun ◽

H. Robert Guy

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Discrete Molecular Dynamics ◽

Dynamics Simulations

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

Soft Matter ◽

10.1039/d1sm01128f ◽

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 ◽

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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