Journal of Physical Chemistry B
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#1Kai-Wei Hu (NTNU: National Taiwan Normal University)
#2Hsiu-Fang Fan (NSYSU: National Sun Yat-sen University)
Last. Ling Hsien Tu (NTNU: National Taiwan Normal University)H-Index: 13
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Alzheimer's disease (AD) is characterized by the presence of extracellular senile plaques formed by β-amyloid (Aβ) peptides in the patient's brain. Previous studies have shown that the plaques in the AD brains are colocalized with the advanced glycation end products, which is mainly formed from a series of nonenzymatic reactions of proteins with reducing sugars or reactive dicarbonyls. Glycation was also demonstrated to increase the neurotoxicity of the Aβ peptides. To clarify the impact of glyc...
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#1Henry S. Ashbaugh (Tulane University)H-Index: 29
#2D. Asthagiri (Rice University)H-Index: 4
Last. Susan B. Rempe (SNL: Sandia National Laboratories)H-Index: 27
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#1Nidhi Sinha (IITs: Indian Institutes of Technology)H-Index: 3
#2Bobby Antony (IITs: Indian Institutes of Technology)H-Index: 19
Electron collision with liquid water is theoretically investigated and reported in this article. The range of projectile energy considered is 10-5000 eV, covering all major channels, viz., ionization, inelastic, elastic, and total scattering. The liquid phase electron charge density and static potential are generated and used in the calculation under a spherical complex optical potential formalism to achieve the goals. For the ionization channel, the complex scattering potential-ionization contr...
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The effects of the environment in energy transfer systems have been continuously studied for decades. Here, we investigate how the energy transfer and the emergence of vibrational correlations cooperate with each other based on simulations with a few numerically approximate mixed quantum classical (MQC) methods. By adopting a two-state system with locally coupled underdamped vibrations that are resonant with the electronic energy gap, we observe prominent energy dissipations from the electronic ...
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#1Vinayak Rane (BARC: Bhabha Atomic Research Centre)H-Index: 6
Enhancing the polarization of spin levels at room temperature is one of the active research areas in magnetic resonance. Generation of electron spin hyperpolarization involves a complex interplay of electronic and spin processes. In this work, the optimization of crucial electron spin polarization (ESP) generating parameters and synthesis of a radical-chromophore adduct are described. The ESP of the synthesized adduct is about 550 times the equilibrium polarization at room temperature, which is ...
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#1Goli Yamini (CUA: The Catholic University of America)H-Index: 3
#2Subbarao Kanchi (IISc: Indian Institute of Science)H-Index: 6
Last. Ekaterina M. Nestorovich (CUA: The Catholic University of America)H-Index: 21
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"Pink" or 1/f noise is a natural phenomenon omnipresent in physics, economics, astrophysics, biology, and even music and languages. In electrophysiology, the stochastic activity of a number of biological ion channels and artificial nanopores could be characterized by current noise with a 1/f power spectral density. In the anthrax toxin channel (PA63), it appears as fast voltage-independent current interruptions between conducting and nonconducting states. This behavior hampers potential developm...
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#1Sadaf Shirazi-Fard (Shiraz University)
#2Fatemeh Mohammadpour (Farhangian University)
Last. Axel Klein (Shiraz University)
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Titanium dioxide (TiO2) nanotubes are attractive materials for drug-delivery systems because of their biocompatibility, chemical stability, and simple preparation. In this study, we loaded TiO2 nanotubes with anticancer drug doxorubicin (DOX) experimentally and in all-atom molecular dynamics (MD) simulations. The release of doxorubicin from the nanotubes was studied by high-performance liquid chromatography (HPLC) and confocal Raman spectroscopy, and drug-release profiles were evaluated under va...
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#1Siyoung Kim (U of C: University of Chicago)H-Index: 3
#2Myong In Oh (UofU: University of Utah)H-Index: 1
Last. Jessica M. J. Swanson (UofU: University of Utah)H-Index: 21
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Lipid droplets (LDs) are intracellular storage organelles composed of neutral lipids, such as triacylglycerol (TG), surrounded by a phospholipid (PL) monolayer decorated with specific proteins. Herein, we investigate the mechanism of protein association during LD and bilayer membrane expansion. We find that the neutral lipids play a dynamic role in LD expansion by further intercalating with the PL monolayer to create more surface-oriented TG molecules (SURF-TG). This interplay both reduces high ...
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#1Patrycja Wojton (PAN: Polish Academy of Sciences)H-Index: 3
#2Pawel Wolski (PAN: Polish Academy of Sciences)H-Index: 7
Last. Tomasz Panczyk (PAN: Polish Academy of Sciences)H-Index: 18
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In this work, we studied, using computational methods, the protonation reactions of telomeric DNA fragments being due to interaction with carboxylated carbon nanotubes. The applied computational methodology is divided into two stages. (i) Using classical molecular dynamics, we generated states in which carboxyl groups are brought to the vicinity of nitrogen atoms within the cytosine rings belonging to the DNA duplex. (ii) From these states, we selected two systems for systematic quantum chemical...
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