Douglas J. Tobias’s research while affiliated with University of California, Irvine and other places

... [1][2][3][4][5] Reaction conditions in indoor environments, such as temperature or relative humidity, are usually markedly different than outside, but the most striking difference is the large surface-tovolume ratio and the chemical variety of both surfaces and compounds found in indoor air. 6,7 Previous research has shown that not only human activities, such as cooking, cleaning, or personal care, transform the composition of indoor air, 8 but also the mere presence of people in indoor environments. 9 A prominent example is the oxidation of the oily-to-waxy mixture of lipids covering our skin, the sebum, through atmospheric oxidants, notably ozone. ...

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Insights into Dermal Permeation of Skin Oil Oxidation Products from Enhanced Sampling Molecular Dynamics Simulation

... Kv1.1. We previously found that gallic acid enhances Kv1.1 but not Kv1.2 activity, and used this to identify residues in S1, within the voltage-sensing domain (VSD) unique to Kv1.1 and not Kv1.2 that formed the gallic acid binding site (Fig. 6 A and B) (11). Here, we found that unlike gallic acid (11), pisiferic acid was able to negative-shift the voltage dependence of Kv1.1 carrying a triple mutant that disrupts the gallic acid binding site (Fig. 6 C-F). ...

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A conifer metabolite corrects episodic ataxia type 1 by voltage sensor-mediated ligand activation of Kv1.1

... The reduced solubility of these mutant proteins promotes protein aggregation by significantly increasing protein−protein interactions. 28 Various biochemical processes involve proteins in a partially unfolded or folded conformation, making them susceptible to aggregation and thus inhibiting the formation of a functional structure. Mechanisms to combat such processes have emerged through evolution to ensure survival. ...

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Molecular Insights into the Inhibitory Role of α-Crystallin against γD-Crystallin Aggregation

... [8] While unrestrained MD simulations have offered valuable insights into the molecular interactions driving self-assembly in CSH-CSSC and similar systems, they remain limited in their capacity to simulate large-scale fiber structures. [3,[8][9][10] These fiber structures, observed experimentally, typically form on time scales well beyond the reach of conventional MD techniques. [3] However, MD simulations constructed based on cryogenic transmission electron microscopy (cryo-EM) images have proven effective in elucidating the intermolecular interactions and dynamics underlying molecular assembly, as demonstrated in studies of the self-assembly of proteins into large-scale structures such as viral capsids. ...

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Cryogenic Electron Microscopy Informed Molecular Dynamics Simulations to Investigate the Disulfide Hydrogel Self‐Assembly

... To this end, we simulate their formation using a method of network Hamiltonian described by Butts et al. for the formation of disordered protein aggregates. 71 In brief, the structure of a complex nanoscale system produced by self-assembling NPs can be described by a graph interconnecting them. The energy of this system is given by its Hamiltonian. ...

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Graph-Property Relationships for Complex Chiral Nanodendrimers

... PIEZO1 has been shown to be mobile in the plasma membrane 30,32,42,43 and we confirmed this in hiPSC-derived neural stem cells, keratinocytes, and endothelial cells differentiated from PIEZO1-HaloTag hiPSCs and labeled with JF646 HTL (Supplemental Videos 1, 2, and 3). Studies on the mobility of the endogenous channel have utilized cells harvested from a PIEZO1-tdTomato knock-in mouse 30,42 where the tdTomato fluorescent protein is limited by rapid photobleaching and low signal-to-noise ratio. ...

Reference:

PIEZO1-HaloTag hiPSCs: Bridging Molecular, Cellular and Tissue Imaging

... This is due to both the high reactivity of its two double bonds in the 1,2 and 8,9 positions which can be oxidized to its corresponding oxides and to its extraction in enormous amounts derived from waste of the orange juice industry, such as orange peels [1,2]. Oxidation of limonene (encompassing epoxidation) over metal-based catalysts with hydrogen peroxide or t-Butyl hydroperoxide or molecular oxygen [3] is one of the primary methods of converting it into useful compounds [4][5][6][7][8][9]. However, many side-reaction products such as 1,2-epoxylimonene diol, carveol, 8,9-epoxylimonene diol, carvone, and diepoxide can be obtained together with limonene 1,2-epoxide, which renders this process complex [10]. ...

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Conversion of limonene to limonene diol over activated carbon supported Ti catalyst

... 45,46 V H H-pHLIP displays a similar CD spectrum in solution ( Figure S3b). However, when large unilamellar vesicles (an established membrane mimic environment used with pHLIP 47,48 ) are added, and the pH is decreased to 6.0, it transitions to a more α-helical structure, as indicated by the appearance of a second negative peak. We attribute this pH-mediated change to the characteristic folding pHLIP as an α-helix upon acidi cation. ...

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Enhancing Anti-Cancer Immune Response by Acidosis-sensitive Nanobody Display

... It has often been utilized as a model aerosol system to better understand the heterogeneous oxidation process of unsaturated carboxylic acids and their environmental consequences [4]. Although the heterogeneous oxidation of oleic acid by O 3 has been extensively studied with respect to its kinetics, mechanism, and product identification [4][5][6][13][14][15][16][17][18][19][20][21][22][23][24][25][26][27][28], kinetic data such as the uptake coefficient γ obtained from different experimental approaches sometimes differ by over one order of magnitude. In addition, although some reports on effects of temperature, physical state, and component mixing [6,13,27], how droplet size and relative humidity (RH) affect the ozone-initiated reaction kinetics have not been well explored. ...

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Kinetics of Heterogeneous Reaction of Ozone with Oleic Acid and Its Dependence on Droplet Size, Relative Humidity, and Ozone Concentration

... In contrast to their work, we simplified the model by focusing on the PAL (100) surface, specifically the Si-OH groups, the SiO 4 units connected to them, and the Si-O-Si framework linked to AlO 8 . These simplifications allowed us to strike a balance between computational feasibility and maintaining the accuracy and reliability of the model while ensuring logical consistency throughout the study [49][50][51][52]. Initially, the crystal structure of PAL was optimized to ensure stability. ...

Reference:

Investigation on the Mechanism of PAL (100) Surface Modified by APTES