Rosariofitzpatrick0525

Calculation of the surface free energy (SFE) is an important application of the thermodynamic integration (TI) methodology, which was mainly employed for atomic crystals (such as Lennard-Jones or metals). In this work, we present the calculation of the SFE of a molecular crystal using the cleaving technique which we implemented in the LAMMPS molecular dynamics package. We apply this methodology to a crystal of β-d-mannitol at room temperature and report the results for two types of force fields belonging to the GROMOS family all atoms and united atoms. The results show strong dependence on the type of force field used, highlighting the need for the development of better force fields to model the surface properties of molecular crystals. In particular, we observe that the united-atoms force field, despite its higher degree of coarse graining compared to the all-atoms force field, produces SFE results in better agreement with the experimental results from inverse gas chromatography measurements.Hypermethylation of CpG regions by human DNA methyltransferase 1 (DNMT1) silences tumor-suppression genes, and inhibition of DNMT1 can reactivate silenced genes. The 5-azacytidines are approved inhibitors of DNMT1, but their mutagenic mechanism limits their utility. A synthon approach from the analogues of S-adenosylhomocysteine, methionine, and deoxycytidine recapitulated the chemical features of the DNMT1 transition state in the synthesis of 16 chemically stable transition-state mimics. Inhibitors causing both full and partial inhibition of purified DNMT1 were characterized. The inhibitors show modest selectivity for DNMT1 versus DNMT3b. Active-site docking predicts inhibitor interactions with S-adenosyl-l-methionine and deoxycytidine regions of the catalytic site, validated by direct binding analysis. Inhibitor action with purified DNMT1 is not reflected in cultured cells. A partial inhibitor activated cellular DNA methylation, and a full inhibitor had no effect on cellular DNA methylation. These compounds provide chemical access to a new family of noncovalent DNMT chemical scaffolds for use in DNA methyltransferases.A method for the measurement of the water solubility distribution of atmospheric organic aerosols is presented. This method is based on the extraction of organic aerosols collected on filters, using different amounts of water and measurement of the corresponding water-soluble organic carbon concentration. The solubility distribution is then estimated using the solubility basis set. The method was applied on both ambient and source-specific aerosols. https://www.selleckchem.com/products/cefodizime-sodium.html Approximately 60% of the atmospheric urban organic aerosol analyzed had water solubility higher than 0.6 g L-1. Around 10% of the fresh cooking organic aerosol had water solubility higher than 10 g L-1, while 80% of the total fresh cooking organic aerosol had solubility lower than 0.1 g L-1. The ambient measurements suggested that the solubility distributions are roughly consistent with the positive matrix factorization analysis results determined during the analysis of the high-resolution time-of-flight aerosol mass spectrometry data. Most of the oxidized organic aerosol appears to have water solubility above 0.6 g L-1, while the hydrocarbon-like organic aerosol and cooking organic aerosol have water solubility less than 0.002 and 0.1 g L-1, respectively. The biomass burning organic aerosol seems to have mostly intermediate solubility in water, between 0.04 and 0.6 g L-1. The proposed approach can quantify the solubility distribution in the 0.002-15 g L-1 range. Future extension of the method to higher solubility ranges would be useful for capturing the complete solubility range for atmospheric cloud condensation studies (0.1-100 g L-1).To effectively integrate diagnosis and therapy for tumors, we proposed to develop an indium (In) agent based on the unique property of human serum albumin (HSA) nanoparticles (NPs). A novel In(III) quinoline-2-formaldehyde thiosemicarbazone compound (C5) was optimized with remarkable cytotoxicity and fluorescence to cancer cells in vitro. An HSA-C5 complex NP delivery system was then successfully constructed. Importantly, the HSA-C5 complex NPs have stronger bioimaging and therapeutic efficiency relative to C5 alone in vivo. Besides, the results of gene chip analysis revealed that C5/HSA-C5 complex NPs act on cancer cells through multiple mechanisms inducing autophagy, apoptosis, and inhibiting the PI3K-Akt signaling pathway.A phytochemical investigation on the aerial parts of Euphorbia helioscopia resulted in the isolation of 27 macrocyclic diterpenoids, including three previously unreported lathyrane derivatives, euphohelioscopoids A-C (1-3). Their structures were elucidated by spectroscopic data interpretation. Three jatrophanes, euphoscopin C (4), euphorbiapene D (6), and euphoheliosnoid A (5), showed cytotoxicity against a paclitaxel-resistant A549 human lung cancer cell line with IC50 values of 6.9, 7.2, and 9.5 μM, respectively, but were inactive against the parent A549 human lung cancer cell line (IC50 > 10 μM). It was found that jatrophanes with a benzoyloxy or a nicotinoyloxy substituent at C-7 showed more potent cytotoxic activity than their analogues containing acetyloxy and hydroxy groups at this position.An atomic force microscope is used to determine the attractive interaction at the verge of adding a Ag atom from the probe to a single free-base phthalocyanine molecule adsorbed on Ag(111). The experimentally extracted energy for the spontaneous atom transfer can be compared to the energy profile determined by density functional theory using the nudged-elastic-band method at a defined probe-sample distance.Cryopreservation of tissues and organs can bring transformative changes to medicine and medical science. In the past decades, limited progress has been achieved, although cryopreservation of tissues and organs has long been intensively pursued. One key reason is that the cryoprotective agents (CPAs) currently used for cell cryopreservation cannot effectively preserve tissues and organs because of their cytotoxicity and tissue destructive effect as well as the low efficiency in controlling ice formation. In stark contrast, nature has its unique ways of controlling ice formation, and many living organisms can effectively prevent freezing damage. Ice-binding proteins (IBPs) are regarded as the essential materials identified in these living organisms for regulating ice nucleation and growth. Note that controversial results have been reported on the utilization of IBPs and their mimics for the cryopreservation of tissues and organs, that is, some groups revealed that IBPs and mimics exhibited unique superiorities in tissues cryopreservation, while other groups showed detrimental effects. In this perspective, we analyze possible reasons for the controversy and predict future research directions in the design and construction of IBP inspired ice-binding materials to be used as new CPAs for tissue cryopreservation after briefly introducing the cryo-injuries and the challenges of conventional CPAs in the cryopreservation of tissues and organs.A systematic study of gold nanocrystals is carried out using molecular dynamics simulations with reactive force fields. The nanocrystal size is varied between 2 and 10 nm with methane and butane thiolate as ligands. The reactive force fields allow investigation of the formation of staples. The simulations explain several experimental observations such as the number of staples per thiolate of about 40% and the occupation of the top adsorption sites on the facets. They also show that the frequency of staples is increased on the edges, which leads to a desorption of gold atoms from the nanocrystal edges. In contrast to previous nonreactive simulations, no difference between the distances of the ligands on the nanocrystal edges and facets is observed. Except for the 2 nm particles, the nanocrystal size and the alkane chain length of the ligands have only a small influence on the nanocrystal properties. The occupation of adsorption sites and staple frequencies are very slowly converging properties, taking more than ns.In this work, we report on the structural properties of alkali hydrido-closo-(car)borates, a promising class of solid-state electrolyte materials, using high-pressure and temperature-dependent X-ray diffraction experiments combined with density functional theory (DFT) calculations. The mechanical properties are determined via pressure-dependent diffraction studies and DFT calculations; the shear moduli appear to be very low for all studied compounds, revealing their high malleability (that can be beneficial for the manufacturing and stable cycling of all-solid-state batteries). The thermodiffraction experiments also reveal a high coefficient of thermal expansion for these materials. We discover a pressure-induced phase transition for K2B12H12 from Fm3̅ to Pnnm symmetry around 2 GPa. A temperature-induced phase transition for Li2B10H10 was also observed for the first time by thermodiffraction, and the crystal structure determined by combining experimental data and DFT calculations. Interestingly, all phases of the studied compounds (including newly discovered high-pressure and high-temperature phases) may be related via a group-subgroup relationship, with the notable exception of the room-temperature phase of Li2B10H10.Low-energy electron collisions with the X3Σg- ground state and a1Δg and b1Σg+, the Herzberg states (c1Σu-, A'3Δu, and A3Σu+), and B3Σu- excited states of the O2 molecules are studied using the fixed-nucleus R-matrix method. Integral elastic scattering and electronic excitation cross sections from the X3Σg- ground state overall agree well with the available experimental and theoretical results. The electronic (de-)excitation cross sections for the electron impact with the Herzberg states and the B3Σu- state are reported. The value of elastic cross sections for the six excited states decreases with the increment of electron energy, except for the resonance peaks. As the case of excitation from the X3Σg- ground state, the O2- 2Πu resonance makes a dominant contribution to the (de-)excitation cross sections from the a1Δg, b1Σg+, and the Herzberg states. The magnitude of the de-excitation cross sections at the location of the 2Πu resonance from the Herzberg states to the ground state is about 2 to 8 times those of the excitation cross sections for the corresponding excitation transitions. These results should be significant for models of oxygen plasma and the dynamics of the Herzberg states of molecular oxygen in the earth's atmosphere.Human milk, the gold standard for optimal nourishment, controls the microbial composition of infants by either enhancing or limiting bacterial growth. The milk fat globule membrane has gained interest in gut-related functions and cognitive development. The membrane proteins can directly interact with probiotic bacteria, influencing their survival and adhesion through gastrointestinal transit, whereas membrane phospholipids increase the residence time of probiotic bacteria in the gut. The commensal bacteria in milk act as the initial inoculum in building up the gut colonization of an infant, whereas oligosaccharides promote proliferation of beneficial microorganisms. Interestingly, milk extracellular vesicles are also involved in influencing the microbiota composition but are not well-explored. This review highlights the contribution of different milk components in modulating the infant gut microbiota, particularly the fat globule membrane, and the complex interplay between host- and brain-gut microbiota signaling affecting infant and adult health positively.