Molecular simulations of peptide amphiphiles
This review describes recent progress in the area of molecular simulations of peptide
assemblies, including peptide-amphiphiles and drug-amphiphiles. The ability to predict the …
assemblies, including peptide-amphiphiles and drug-amphiphiles. The ability to predict the …
Insights into molecular mechanisms of EGCG and apigenin on disrupting amyloid-beta protofibrils based on molecular dynamics simulations
M Fang, Q Zhang, P Guan, K Su… - The Journal of Physical …, 2022 - ACS Publications
The fibrillization and deposition of amyloid-beta (Aβ) protofibrils are one of the important
factors leading to Alzheimer's disease. Molecular dynamics simulations can offer information …
factors leading to Alzheimer's disease. Molecular dynamics simulations can offer information …
[HTML][HTML] Invited review: Modeling milk stability
Novel insights into the stability of milk and milk products during storage and processing
result from describing caseins near neutral pH as hydrophilic, intrinsically disordered …
result from describing caseins near neutral pH as hydrophilic, intrinsically disordered …
Tautomerization Effect of Histidines on Oligomer Aggregation of β-Amyloid (1–40/42) during the Early Stage: Tautomerism Hypothesis for Misfolding Protein …
As the intrinsic origin of the hypothesis for β-amyloid (Aβ) from Alzheimer's disease, histidine
behaviors were found to play a crucial role in Aβ aggregation. To investigate the histidine …
behaviors were found to play a crucial role in Aβ aggregation. To investigate the histidine …
Adsorption mechanism of amyloid fibrils to graphene nanosheets and their structural destruction
A detailed understanding of the interaction mechanisms between pathogenic protein
aggregates and nanomaterials is indispensable to the application and development in …
aggregates and nanomaterials is indispensable to the application and development in …
Structure of ring-shaped Aβ42 oligomers determined by conformational selection
The oligomerization of amyloid beta (Aβ) peptides into soluble non-fibrillar species plays a
critical role in the pathogenesis of Alzheimer's disease. However, it has been challenging to …
critical role in the pathogenesis of Alzheimer's disease. However, it has been challenging to …
Structural and binding properties on Aβ mature fibrils due to the histidine tautomeric effect
Many studies have focused on histidine behaviors in misfolding diseases. However,
histidine behaviors on mature fibrils are still unknown. In the current study, we investigated …
histidine behaviors on mature fibrils are still unknown. In the current study, we investigated …
Probing mechanical properties and failure mechanisms of fibrils of self-assembling peptides
Self-assembling peptides (SAPs) are a promising class of biomaterials amenable to easy
molecular design and functionalization. Despite their increasing usage in regenerative …
molecular design and functionalization. Despite their increasing usage in regenerative …
Coupling of zinc-binding and secondary structure in Nonfibrillar Aβ40 peptide Oligomerization
Nonfibrillar neurotoxic amyloid β (Aβ) oligomer structures are typically rich in β-sheets,
which could be promoted by metal ions like Zn2+. Here, using molecular dynamics (MD) …
which could be promoted by metal ions like Zn2+. Here, using molecular dynamics (MD) …
Role of the English (H6R) Mutation on the Structural Properties of Aβ40 and Aβ42 Owing to the Histidine Tautomeric Effect
H Shi, L Wang, Z Yao, JY Lee… - ACS Chemical …, 2021 - ACS Publications
As an intrinsic origin cause, histidine behaviors play a critical role in protein misfolding
processes. Generally, the English (H6R) mutation will disrupt H6 interactions. However, the …
processes. Generally, the English (H6R) mutation will disrupt H6 interactions. However, the …