Molecular dynamics study of conformation transition from helix to sheet of Aβ42 peptide

2021 ◽  
Vol 109 ◽  
pp. 108027
Author(s):  
Min Zhou ◽  
Huilin Wen ◽  
Huimin Lei ◽  
Tao Zhang
Keyword(s):  
Molecular Dynamics ◽  
Aβ42 Peptide ◽  
Conformation Transition

The effect of salt concentration on DNA conformation transition: a molecular-dynamics study

2005 ◽  
Vol 12 (3) ◽  
pp. 249-254 ◽  
Author(s):  
Chen Song ◽  
Yueyuan Xia ◽  
Mingwen Zhao ◽  
Xiangdong Liu ◽  
Feng Li ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Salt Concentration ◽  
Dna Conformation ◽  
Conformation Transition

Allosteric inhibition of c-Met kinase in sub-microsecond molecular dynamics simulations induced by its inhibitor, tivantinib

2016 ◽  
Vol 18 (15) ◽  
pp. 10367-10374 ◽  
Author(s):  
Maocai Yan ◽  
Huiyun Wang ◽  
Qibao Wang ◽  
Zhen Zhang ◽  
Chunyan Zhang
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Binding Mode ◽  
Allosteric Inhibition ◽  
Dynamics Simulations ◽  
Conformation Transition

Molecular dynamics simulations showed that conformation transition of c-Met from DFG-in to DFG-out may accomplish rapidly in the presence of tivantinib. A unique binding mode of tivantinib was found to be critical for this “DFG-flip”.

How calcium ion binding induces the conformational transition of the calmodulin N-terminal domain—an atomic level characterization

2019 ◽  
Vol 21 (36) ◽  
pp. 19795-19804 ◽  
Author(s):  
Likun Zhao ◽  
Luhua Lai ◽  
Zhuqing Zhang
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Calcium Ion ◽  
Conformational Transition ◽  
Atomic Level ◽  
Ion Binding ◽  
Terminal Domain ◽  
Calcium Ion Binding ◽  
Dynamics Simulations ◽  
Conformation Transition

The Ca2+ binding and triggering conformation transition of nCaM were detected in unbiased molecular dynamics simulations.

Zinc binding promotes greater hydrophobicity in Alzheimer's Aβ42 peptide than copper binding: Molecular dynamics and solvation thermodynamics studies

2020 ◽  
Vol 88 (10) ◽  
pp. 1285-1302
Author(s):  
Subramanian Boopathi ◽  
Pham Dinh Quoc Huy ◽  
Wendy Gonzalez ◽  
Panagiotis E. Theodorakis ◽  
Mai Suan Li
Keyword(s):  
Molecular Dynamics ◽  
Zinc Binding ◽  
Copper Binding ◽  
Solvation Thermodynamics ◽  
Aβ42 Peptide
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