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1.
Chameleonic properties, i. e., the capacity of a molecule to hide polarity in non-polar environments and expose it in water, help achieving sufficient permeability and solubility for drug molecules with high MW. We present models of experimental measures of polarity for a set of 24 FDA approved drugs (MW 405-1113) and one PROTAC (MW 1034). Conformational ensembles in aqueous and non-polar environments were generated using molecular dynamics. A linear regression model that predicts chromatographic apparent polarity (EPSA) with a mean unsigned error of 10 Å2 was derived based on separate terms for donor, acceptor, and total molecular SASA. A good correlation (R2=0.92) with an experimental measure of hydrogen bond donor potential, Δlog Poct-tol, was found for the mean hydrogen bond donor SASA of the conformational ensemble scaled with Abraham's A hydrogen bond acidity. Two quantitative measures of chameleonic behaviour, the chameleonic efficiency indices, are introduced. We envision that the methods presented herein will be useful to triage designed molecules and prioritize those with the best chance of achieving acceptable permeability and solubility.  相似文献   
2.
Knowledge of the underlying structural response during deformation processes is essential for understanding the macroscopic mechanical response of glass. Here we present results from cold compression-decompression molecular dynamics (MD) simulations of two multicomponent borosilicate glasses, Borofloat®33 (Boro33) and N-BK7® (N-BK7). Our results suggest that the densification of these two borosilicate glasses involves different types of structural changes. The fraction of permanent densification can be correlated to the change in intermediate-range structure. By performing Voronoi analysis, we quantify the contributions to densification from different cation types in these two multicomponent borosilicate glasses, finding that 3-coordinated cations facilitate the densification process. Higher-coordinated cations are relatively stable and can even show a slight expansion in their Voronoi volume.  相似文献   
3.
The development, progression, or stabilization of the atherosclerotic plaque depends on the pro-inflammatory and anti-inflammatory macrophages. The influx of the macrophages and the regulation of macrophage phenotype, inflammatory or anti-inflammatory, are controlled by the small GTPase RhoA and its downstream effectors. Therefore, macrophages and the components of the RhoA pathway are attractive targets for anti-atherosclerotic therapies, which would inhibit macrophage influx and inflammatory phenotype, maintain an anti-inflammatory environment, and promote tissue remodeling and repair. Here, we discuss the recent findings on the role of macrophages and RhoA pathway in the atherosclerotic plaque formation and resolution and the novel therapeutic approaches.  相似文献   
4.
The shear behaviors of two multicomponent borosilicate glasses, Borofloat®33 (Boro33) and N-BK7® (N-BK7), under different pressures are investigated using molecular dynamics simulations. The addition of alkali ions lowers the yield stress and changes the pressure dependence of shear modulus. Shear-induced densification is observed in both glasses. It is found that the decreases of the oxygen-centered bond angle and the coordination number change of B are responsible for the density changes at low pressures, and the increase of 5-coordinated Si is the dominant mechanism for densification at high pressures. The average shear stresses experienced by Si and B decrease with pressure except that the flow stress of Si at the end of shear deformation in N-BK7. Moreover, the average shear stress of B is more sensitive to the applied pressures compared to Si, suggesting that B is able to relax mechanical stress more easily under pressurized-shear. By analyzing the nonaffine displacement of atoms, it is found that N-BK7 exhibits more localized plastic deformation compared to Boro33 at low pressures and the local rearrangements in both glasses become more homogeneous with increasing pressure. The mean squared nonaffine displacement curves show that alkali ions have the highest mobility induced by shear compared to the network formers and B is more mobile than Si for both glasses. We also observed that plastic deformation tends to take place around boron atoms for Boro33, whereas it occurs in the alkali-rich regions for N-BK7, indicating that these two glasses have different atomic-scale deformation mechanisms.  相似文献   
5.
The phospholipid composition of lipoproteins is determined by the specificity of hepatic phospholipid biosynthesis. Plasma phospholipid 20:4n-6 and 22:6n-3 concentrations are higher in women than in men. We used this sex difference in a lipidomics analysis of the impact of endocrine factors on the phospholipid class and molecular species composition of fasting plasma from young men and women. Diester species predominated in all lipid classes measured. 20/54 Phosphatidylcholine (PtdCho) species were alkyl ester, 15/48 phosphatidylethanolamine (PtdEtn) species were alkyl ester, and 12/48 PtdEtn species were alkenyl ester. There were no significant differences between sexes in the proportions of alkyl PtdCho species. The proportion of alkyl ester PtdEtn species was greater in women than men, while the proportion of alkenyl ester PtdEtn species was greater in men than women. None of the phosphatidylinositol (PtdIns) or phosphatidylserine (PtdSer) molecular species contained ether-linked fatty acids. The proportion of PtdCho16:0_22:6, and the proportions of PtdEtn O-16:0_20:4 and PtdEtn O-18:2_20:4 were greater in women than men. There were no sex differences in PtdIns and PtdSer molecular species compositions. These findings show that plasma phospholipids can be modified by sex. Such differences in lipoprotein phospholipid composition could contribute to sexual dimorphism in patterns of health and disease.  相似文献   
6.
7.
In this study, in situ transmission electron microscopy is performed to study the interaction between single (monomer) and paired (dimer) Sn atoms at graphene edges. The results reveal that a single Sn atom can catalyze both the growth and etching of graphene by the addition and removal of C atoms respectively. Additionally, the frequencies of the energetically favorable configurations of an Sn atom at a graphene edge, calculated using density functional theory calculations, are compared with experimental observations and are found to be in good agreement. The remarkable dynamic processes of binary atoms (dimers) are also investigated and is the first such study to the best of the knowledge. Dimer diffusion along the graphene edges depends on the graphene edge termination. Atom pairs (dimers) involving an armchair configuration tend to diffuse with a synchronized shuffling (step-wise shift) action, while dimer diffusion at zigzag edge terminations show a strong propensity to collapse the dimer with each atom diffusing in opposite directions (monomer formation). Moreover, the data reveals the role of C feedstock availability on the choice a single Sn atom makes in terms of graphene growth or etching. This study advances the understanding single atom catalytic activity at graphene edges.  相似文献   
8.
Feng  Shuo  He  Weiping  Wang  Shouxia  Billinghurst  Mark 《Virtual Reality》2022,26(3):1207-1215
Virtual Reality - Sketch design is generally a feasible concept within virtual reality (VR). However, VR controllers suffer from a fundamental problem that limits operability and immersion, which...  相似文献   
9.
利用水力空化过程产生局部的高温、高压、高射流以及强大的剪切力等极端化学物理条件改质处理沙特重质原油,试验结果表明:沙特重质原油经过水力空化改质后粘度由13.61降低至7.22mm2/s,残碳由7.16%降低至6.48%,实沸点蒸馏后减压渣油降低1个百分点。进一步采用APPI FT-IR MS、XRD、FT-IR、SEM和粒度分布等技术研究了水力空化改质对沙重原油分子组成,沥青质团聚体微晶结构、沥青质胶束粒径分布、沥青质官能团、沥青质形貌等方面的影响,从分子角度阐述空化改质重油的机理。研究结果表明:水力空化改质后沙重原油分子量分布、芳烃类化合物缔合作用变小;沥青质对低DBE化合物吸附性能降低;沥青质团聚体微晶结构更加松散;沥青质胶束粒度分布降低;沥青质分子相互团聚作用力减弱。进一步考察了水力空化改质前后减压渣油延迟焦化性能,改质处理后焦炭产率降低1.85个百分点,液体收率和气体产率分别增加1.52和0.33个百分点,水力空化改质对沥青质性质、结构特点的改善能够有效的提高其加工性能。  相似文献   
10.
A variable proportion of slaughtered livestock, generally referred to as the fifth quarter, is not part of the edible dressed meat and regarded as animal byproduct. In order for the fifth quarter to play a significant role in the current effort toward a circular bio-based economy, it has to successfully support food security, social inclusivity, environmental sustainability, and a viable economy. The high volume of these low-value streams and their nutrient-dense nature can facilitate their position as a very important candidate to explore within the context of a circular bio-based economy to achieve some of the United Nations Sustainable Development Goals (UN-SDGs). While these sources have been traditionally used for various applications across different cultures and industries, it seems evident that their full potential has not yet been exploited, leaving these products more like an environmental burden rather than valuable resources. With innovation and well-targeted interdisciplinary collaborations, the potential of the fifth quarter can be fully realized. The present review intends to explore these low-value streams, their current utilization, and their potential to tackle the global challenges of increasing protein demands while preventing environmental degradation. Factors that limit widespread applications of the fifth quarter across industries and cultures will also be discussed.  相似文献   
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