Molecular Integrative Analysis of the Inhibitory Effects of Dipeptides on Amyloid β Peptide 1–42 Polymerization
…, Z Xiao, W Fu, Z Chen, Y Pei, Y Min, D Wang - … Journal of Molecular …, 2023 - mdpi.com
… -α-amino acids, and molecular dynamics analysis was applied … The Aβ 42 monomer first
aggregates into oligomer seeds … interactions with some amino acid residues of Aβ 42 at some …
aggregates into oligomer seeds … interactions with some amino acid residues of Aβ 42 at some …
Molecular insights into the very early steps of Aβ1-42 pentameric protofibril disassembly by PGG: a molecular dynamics simulation study
S Cai, B Yu, W Fan, H Li, S Tang, Y Huo - Journal of Molecular Liquids, 2022 - Elsevier
… , are generated by successive cleavage of the amyloid … In the molecular dynamics
simulations, we studied two … charged amino acid residues, aromatic amino acid residues and …
simulations, we studied two … charged amino acid residues, aromatic amino acid residues and …
… helix mimetic oligopyridylamide, ADH-31, modulates Aβ 42 monomer aggregation and destabilizes protofibril structures: Insights from molecular dynamics simulations
… (RMSD) of the full-length Aβ 42 monomer, β1 region (17–21), … glutamic acid and aspartic
acid residues of Aβ 42 monomer (… of amyloid–β42 monomer: insights from molecular dynamics …
acid residues of Aβ 42 monomer (… of amyloid–β42 monomer: insights from molecular dynamics …
How Does the Mono-Triazole Derivative Modulate Aβ42 Aggregation and Disrupt a Protofibril Structure: Insights from Molecular Dynamics Simulations
… 42 monomer and a pentameric protofibril structure of Aβ 42 in … The structure consists of 42
amino acid residues with two … potent inhibitory activity against amyloid aggregation. In the …
amino acid residues with two … potent inhibitory activity against amyloid aggregation. In the …
Pyroglutamate-modified amyloid β (3–42) monomer has more β-sheet content than the amyloid β (1–42) monomer
… and extensive molecular dynamics simulations to study the … 42 monomer was built by deleting
the first three amino acids … -Aβ(3–42) peptide consisting of 40 amino acid residues, and the …
the first three amino acids … -Aβ(3–42) peptide consisting of 40 amino acid residues, and the …
Interactions of a multifunctional di-triazole derivative with Alzheimer's Aβ 42 monomer and Aβ 42 protofibril: a systematic molecular dynamics study
… amyloid aggregation and will be beneficial as a molecular … amino acids present at the
C-terminal region of Aβ 42 . Aβ 40 … Aβ 42 during simulation, the RMSF of each residue of Aβ 42 …
C-terminal region of Aβ 42 . Aβ 40 … Aβ 42 during simulation, the RMSF of each residue of Aβ 42 …
Molecular insight into the early stage of amyloid-β (1-42) Homodimers aggregation influenced by histidine tautomerism
… amino acid that may lead to structural changes. Aβ42 monomer chain includes 3 histidine
residues … Molecular dynamics simulation on homodimerization of (εεε) (the most common type …
residues … Molecular dynamics simulation on homodimerization of (εεε) (the most common type …
Molecular insights into the inhibitory mechanisms of gallate moiety on the Aβ1–40 amyloid aggregation: A molecular dynamics simulation study
Y Huo, B Yu, C Liu, R Zhou, H Bao, S Tang - International journal of …, 2020 - Elsevier
… 1 – 40 monomer, we found that both hydrophilic and hydrophobic amino acid residues were
… to study the effects of KLVFF on the structure stability of Aβ 1 – 42 monomer and also found …
… to study the effects of KLVFF on the structure stability of Aβ 1 – 42 monomer and also found …
Fluorescence-Labeled Amyloid Beta Monomer: A Molecular Dynamical Study
J Gera, G Paragi - Molecules, 2020 - mdpi.com
… monomeric Aβ(1–42) peptide in its ON and OFF state by replica exchange molecular dynamic
simulations… Namely, amino acid residues of the labeled peptides showed 20–30% larger α …
simulations… Namely, amino acid residues of the labeled peptides showed 20–30% larger α …
Effect of Terahertz Waves on the Structure of the Aβ42 Monomer, Dimer, and Protofibril: Insights from Molecular Dynamics Simulations
… contacts between residues for the Aβ42 monomer without … intermolecular amino acids of the
two peptides (Figure 4c,d). … nm for the Aβ42 monomer, 7.5 * 7.5 * 7.5 nm for the Aβ 42 dimer, …
two peptides (Figure 4c,d). … nm for the Aβ42 monomer, 7.5 * 7.5 * 7.5 nm for the Aβ 42 dimer, …