Protein Conformational States—A First Principles Bayesian Method

Automated identification of protein conformational states from simulation of an ensemble of structures is a hard problem because it requires teaching a computer to recognize shapes. We adapt the naïve Bayes classifier from the machine learning community for use on atom-to-atom pairwise contacts. The result is an unsupervised learning algorithm that samples a ‘distribution’ over potential classification schemes. We apply the classifier to a series of test structures and one real protein, showing that it identifies the conformational transition with >95% accuracy in most cases. A nontrivial feature of our adaptation is a new connection to information entropy that allows us to vary the level of structural detail without spoiling the categorization. This is confirmed by comparing results as the number of atoms and time-samples are varied over 1.5 orders of magnitude. Further, the method’s derivation from Bayesian analysis on the set of inter-atomic contacts makes it easy to understand and extend to more complex cases.     

乙腈-水-高氯酸钠体系弱作用力二维相关红外光谱研究

运用衰减全反射二维相关傅立叶变换红外光谱(ATR-2D-FTIR), 以浓度为外扰因素, 对乙腈(CH₃CN)-水(H₂O)-高氯酸钠(NaClO₄)体系存在的一些弱作用力进行了研究. 结果表明体系中乙腈的CH₃与水分子OH存在相互作用. 无机盐高氯酸钠的加入破坏了水分子的氢键结构, 阴阳离子分别与水发生相互作用. Na^＋与氢键缔合水分子发生作用, 而非自由水分子. 无机盐的加入对体系中微观结构变化产生较大影响.     

Optimization of Bioactive Phenolics Extraction and Cosmeceutical Activity of Eco-Friendly Polypropylene-Glycol–Lactic-Acid-Based Extracts of Olive Leaf

Olive leaf is a rich source of phenolic compounds with numerous activities related to skin health and appearance. In this study, a green extraction method was developed using eco-friendly solvents: polypropylene glycol (PPG), lactic acid (LA), and water. The optimal extraction conditions were established, including solvent, extraction time, technique (magnetic stirrer vs. ultrasound-assisted extraction), and herbal material/solvent ratio. The composition of the solvent mixture was optimized using a mixture design. The content of phenolic compounds, including oleuropein and verbascoside, was determined using high-performance liquid chromatography (HPLC) and spectrophotometric methods. Using different extraction conditions, three extracts were prepared and their phytochemical compositions and antioxidant and skin-related bioactivities were investigated. The extracts were excellent inhibitors of elastase, collagenase, tyrosinase, and lipoxygenase. The best activity was shown by the extract richest in phenolics and prepared using magnetic-stirrer-assisted extraction for 20 min, with 0.8 g of herbal material extracted in 10 mL of PPG/LA/water mixture (28.6/63.6/7.8, w/w/w), closely followed by the extract prepared using the same extraction conditions but with 0.42 g of herbal material. The investigated PPG/LA/water mixtures contributed to the overall enzyme-inhibitory activity of the extracts. The prepared extracts were appropriate for direct use in cosmetic products, thus saving the time and energy consumption necessary for the evaporation of conventional solvents.     

Evaluation of Adding Natural Gum to Pectin Extracted from Ecuadorian Citrus Peels as an Eco-Friendly Corrosion Inhibitor for Carbon Steel

The production and use of eco-friendly corrosion inhibitors allows valuable compounds contained in plant waste to be identified and repurposed while reducing the use of polluting synthetic substances. Pectin extracted from Tahiti limes (Citrus latifolia) and King mandarin (Citrus nobilis L.) in addition to natural gums—xanthan gum and latex from the “lechero” plant (Euphorbia laurifolia)—were used to create an eco-friendly corrosion inhibitor. The optimal extraction conditions for pectin were determined from different combinations of pH, temperature, and time in a 2³ factorial design and evaluated according to the obtained pectin yield. The highest pectin extraction yields (38.10% and 41.20% from King mandarin and lime, respectively) were reached at pH = 1, 85 °C, and 2 h. Extraction of pectic compounds was confirmed using Fourier-transform infrared spectroscopy, differential scanning calorimetry, and thermogravimetry analyses. Subsequently, a simplex-centroid mixture design was applied to determine the formulation of extracted pectin and natural gums that achieved the highest corrosion inhibitor effect (linear polarization and weight loss methods in NACE 1D-196 saline media using API-5LX52 carbon steel). Impedance spectroscopy analysis showed that the addition of xanthan gum to pectin (formulation 50% pectin–50% xanthan gum) improved the corrosion inhibitor effect from 29.20 to 78.21% at 400 ppm due to higher adsorption of inhibitory molecules on the metal surface.     

流速对混合蒸汽Marangoni凝结换热影响的实验研究

本文在蒸汽压力为47.36 kPa的条件下,通过实验研究了不同蒸汽流速(u=2、4、5 m/s)下纯水和不同酒精浓度水-酒精混合蒸汽沿重力方向流过竖直紫铜平板表面上的凝结换热特性,并实现了实验的可视化,同时分析了不同蒸汽流速下造成Marangoni凝结换热特性差异的原因.实验及分析结果表明,在相同蒸汽浓度、蒸汽压力和表面过冷度条件下,高流速下的凝结换热系数比低流速的大.且蒸汽流速对凝结换热的影响因混合蒸汽酒精浓度的不同而不同,低浓度0.5%和高浓度50%时流速的增加对凝结换热特性的影响较小,而在中间浓度2%时凝结换热强度随流速的增加明显.     

Semi-Parametric Estimation Using Bernstein Polynomial and a Finite Gaussian Mixture Model

The central focus of this paper is upon the alleviation of the boundary problem when the probability density function has a bounded support. Mixtures of beta densities have led to different methods of density estimation for data assumed to have compact support. Among these methods, we mention Bernstein polynomials which leads to an improvement of edge properties for the density function estimator. In this paper, we set forward a shrinkage method using the Bernstein polynomial and a finite Gaussian mixture model to construct a semi-parametric density estimator, which improves the approximation at the edges. Some asymptotic properties of the proposed approach are investigated, such as its probability convergence and its asymptotic normality. In order to evaluate the performance of the proposed estimator, a simulation study and some real data sets were carried out.     

碱催化PVA酯化交联膜的制备

在氢氧化钠催化条件下,将聚乙烯醇(PVA)与草酸(OA)酯化交联,制得了一种新的PVA-OA均质膜并利用红外光谱表征了交联膜的化学结构。考察了均质膜的耐水性能和机械性能,发现随着交联度的增加,其耐水性和拉伸强度增强,而断裂伸长率下降。将PVA与聚偏氟乙烯(PVDF)制成PVA/PVDF蒸汽渗透膜复合膜,利用乙醇-水混合物考察了其分离性能,结果表明PVA理论交联度在6%～7%时,其综合性能较优。     

A micropolar mixture theory of multi-component porous media

A mixture theory is developed for multi-component micropolar porous media with a combination of the hybrid mixture theory and the micropolar continuum theory. The system is modeled as multi-component micropolar elastic solids saturated with multi- component micropolar viscous fluids. Balance equations are given through the mixture theory. Constitutive equations are developed based on the second law of thermodynamics and constitutive assumptions. Taking account of compressibility of solid phases, the volume fraction of fluid as an independent state variable is introduced in the free energy function, and the dynamic compatibility condition is obtained to restrict the change of pressure difference on the solid-fluid interface. The constructed constitutive equations are used to close the field equations. The linear field equations are obtained using a linearization procedure, and the micropolar thermo-hydro-mechanical component transport model is established. This model can be applied to practical problems, such as contaminant, drug, and pesticide transport. When the proposed model is supposed to be porous media, and both fluid and solid are single-component, it will almost agree with Eringen＇s model.     

微极介质混合物的等效本构方程

对微极介质混合物引入代表性体积的等效均匀体,用代表性体积边界上的面力和面力偶定义等效应力和等效偶应力,提出了建立微极介质混合物的等效本构方程的一般原理和方法.讨论了以十字形框架为胞元的多胞材料面内变形问题的等效本构方程,给出合理的解析结果.     

Structure of inertial-admixture accumulation zones in a tornado-like flow

The motion of a dispersed inertial admixture in a steady-state axisymmetric 3D viscous incompressible flow formed by a semi-infinite vortex filament interacting with an orthogonally located substrate surface is considered. The carrier-phase parameters are found from the numerical solution of the Navier-Stokes equations under the assumption of flow self-similarity of a known type [1]. Different phase force interaction schemes corresponding to different ratios of the phase densities are considered. For calculating the dispersed-phase continuum parameters, a full Lagrangian approach is used, which makes it possible to calculate the dispersed-phase concentration in particle accumulation zones and regions of intersecting particle trajectories. On the basis of parametric calculations, it is found that in the case of heavy particles (whose density is greater than that of the carrier phase) a “cup-shaped” particle accumulation surface visualizing a high-vorticity region is formed. The dependence of this surface shape on the governing parameters is investigated. It is shown that for different phase density ratios the dispersed-phase concentration fields are qualitatively different.