TAILIEUCHUNG - Computational investigations of the transmembrane italian mutant (E22K) 3aβ11−40 in aqueous solution

The results are in good agreement with experiments showing that E22K amyloid self-aggregates faster than the WT form. Detailed information of tmE22K trimer structure and kinetics probably yield the understanding of AD mechanism. | Communications in Physics, Vol. 28, No. 3 (2018), pp. 265-276 DOI: COMPUTATIONAL INVESTIGATIONS OF THE TRANSMEMBRANE ITALIAN-MUTANT (E22K) 3Aβ11−40 IN AQUEOUS SOLUTION SON TUNG NGOa,b,† a Computational Chemistry Research Group, Ton Duc Thang University, Ho Chi Minh City, Vietnam b Faculty of Applied Sciences, Ton Duc Thang University, Ho Chi Minh City, Vietnam † E-mail: ngosontung@ Received 14 July 2018 Accepted for publication 26 August 2018 Published 11 September 2018 Abstract. The Amyloid beta A(β ) oligomers are characterized as critical cytotoxic materials in Alzheimer’s disease (AD) pathogenesis. Structural details of transmembrane oligomers are inevitably necessary to design/search potential inhibitor to treat AD. However, the experimental detections for structural information of low-order Aβ oligomers are precluded due to the extremely dynamic fluctuation of the oligomers. In this project, the transmembrane Italian-mutant (E22K) 3Aβ11−40 (tmE22K 3Aβ11−40 ) was extensively investigated using the temperature replica exchange molecular dynamics (REMD) simulations. The structural changes of the trimer when replacing the negatively charged residue E22 by a positively charged residue K were monitored over simulation intervals. The oligomer size turned to be larger and the increase of β -content was recorded. The momentous gain of intermolecular contacts with lipid molecules implies that tmE22K 3Aβ11−40 would be self-inserted more easily into the membrane than the wild-type (WT) form. Furthermore, the tighter interaction between constituting monomers was indicated implying that the E22K mutation probably enhances the Aβ fibril formation. The results are in good agreement with experiments showing that E22K amyloid self-aggregates faster than the WT form. Detailed information of tmE22K trimer structure and kinetics probably yield the understanding of AD mechanism. Keywords: amyloid oligomer, E22K, Italian mutation, REMD, .

• Vật lý
• Communications in Physics
• The transmembrane italian mutant
• The temperature replica exchange molecular dynamics
• TmE22K trimer structure
• Kinetics probably yield
• Challenges in particle physics and 3 3 1 models
• Particle physics and 3 3 1 models
• Particle theory and field theory models
• The early Universe
• Non standard model neutrino
• The 3 3 1 models in current particle physics
• Current particle physics
• The Standard Model
• The electro weak
• The process of e+e − → µ +µ
• The randall sundrum model
• Supersymmetric model and unparticle physics
• Randall Sundrum model
• Supersymmetric and Unparticle physics
• Handbook of mechanical engineering
• mechanical engineering
• mechanical design
• mechanical materials
• alloy materials
• Energy Technology
• Compact device model for nanoparticle organic memory transistor’s characterization
• Nanoparticle organic memory transistor
• Hybrid integrated circuit
• Hybrid NOMFET CMOS neuromorphic computing circuit
• Microdroplet in T junction microfluidic system
• Experiment and simulation
• T junction microfluidic system
• Lateral channel decrease
• Optical bistability in three level eit configurations
• Three level eit configurations
• Effects of atomic coherence
• OB in V type system
• Dynamical codimension 2 brane
• Warped six dimensional space time
• Codimension 2 brane
• Warped 6D bulk space time
• Coherent diffractive imaging using table top high harmonic generation
• Coherent diffractive imaging
• Table top high harmonic generation
• Growth of single crystals of methylammonium lead mixedhalide perovskites
• Growth of single crystals
• Methylammonium lead mixedhalide perovskites
• Organo lead mixed halide perovskites
• Tuning electronic transport properties
• Zigzag graphene nanoribbons
• Stone wales defect
• Negative differential resistance
• Asymmetric and symmetric ZGNRs
• Electrochemical fabrication of hybrid plasmonic dielectric nanomaterials
• Gold diamond clusters
• Hybrid plasmonic dielectric nanomaterials
• hybrid plasmonic dielectric materials
• Electron microscopy and optical characterization
• X ray absorption fine structure
• BCC crystals studied
• High order expanded debye waller factors
• Debye Waller factors
• Temperature dependent cumulants
• Nonlinear optics in waveguide arrays and photonic nanowires
• Nonlinear optics in waveguide arrays
• Diffractive resonant radiation
• The spectral body of the pulse
• Radion production in high energy photon collisions
• Solve the hierarchy problem
• Energy loss function for lead
• Local field effect
• Adiabatic local density approximation
• First principles calculations shows good agreemen
• Perturbative nonlinear optics in the extreme ultraviolet region
• The extreme ultraviolet region
• Different extreme ultraviole
• Multiple cycle pulses
• Thermodynamic hadron quark phase transition
• Chiral nuclear matter to quark gluon plasma
• Quark gluon plasma
• Equilibrium properties near critical points
• Phase transitions and critical phenomena
• Chirality of light in hybrid modes
• Vacuum clad ultrathin optical fibers
• Ultrathin optical fibers
• Superchiral outside the fiber
• An advanced logarithmic phase mask for extending depth
• Field of hybrid optical systems
• Modulation transfer functions
• Hybrid imaging system
• Hyperon W production in pp collisions at energy 8 tev
• Investigate the hadronization process
• The RICH detector
• The nominal value
• Profile of the 12co(3 2) emission line detected
• The debris disc of 49 ceti
• Require relatively violent
• Generate secondary gas
• Synthesis and optical characterization
• Building block plasmonic gold nanostructures
• Random nano islands
• Random Au nano islands
• Electrochemical performance of Na0
• 44Mno2 synthesized
• Hydrothermal method using as a cathode material
• Sodium ion batteries
• Sodium ion battery
• Stable during cycling