Integrating Rigidity Analysis into the Exploration of Protein Conformational Pathways Using RRT* and MC

To understand how proteins function on a cellular level, it is of paramount importance to understand their structures and dynamics, including the conformational changes they undergo to carry out their function. For the aforementioned reasons, the study of large conformational changes in proteins has been an interest to researchers for years. However, since some proteins experience rapid and transient conformational changes, it is hard to experimentally capture the intermediate structures. Additionally, computational brute force methods are computationally intractable, which makes it impossible to find these pathways which require a search in a high-dimensional, complex space. In our previous work, we implemented a hybrid algorithm that combines Monte-Carlo (MC) sampling and RRT*, a version of the Rapidly Exploring Random Trees (RRT) robotics-based method, to make the conformational exploration more accurate and efficient, and produce smooth conformational pathways. In this work, we integrated the rigidity analysis of proteins into our algorithm to guide the search to explore flexible regions. We demonstrate that rigidity analysis dramatically reduces the run time and accelerates convergence.     

基于人体损伤的中低速正面碰撞气囊点火状态分析方法研究

为降低驾驶员在中低速碰撞下受到的损伤, 利用2010年版丰田Yaris整车模型建立100%正面刚性壁碰撞有限元模型, 并根据驾驶员舱布置及相关法规要求建立Madymo约束系统仿真模型, 以验证有限元模型的准确性. 利用建立的碰撞模型, 在中低速碰撞中对不同气囊点火状态下的驾驶员所受损伤进行仿真. 结果表明, 该车型在35 km●h^-1及以上车速时, 点爆气囊能有效减少驾驶员损伤; 30 km●h^-1及以下车速时, 气囊点火会对驾驶员造成额外伤害; 中低速碰撞下, 驾驶员的胸部损伤程度较头部更容易受气囊点火时间影响.     

Enhancement of thermoelectric properties of D-A conjugated polymer through constructing random copolymers with more electronic donors

Developing new D-A conjugated polymer system for thermoelectric (TE) application is highly desirable. Herein, a series of random copolymers by incorporating 3,4-ethylenedioxythiophene (EDOT) electron rich units into a diketopyrrolopyrrole (DPP) D-A conjugated polymer were designed and synthesized. Compared to the alternating conjugated copolymer PDPP-3T, the HOMO level of the random copolymers are increased as part of the electron deficiency acceptor DPP units in the polymer chain were superseded by electron rich EDOT, which could contribute to effective p-doping. Moreover, through incorporating EDOT to construct random copolymers, it can also induce an orientation change from face-on dominated to edge-on dominated orientation as well as enhance the packing of copolymer chains, which is beneficial to the charge transport. Under same doping condition, the electrical conductivities of the doped polymers increase and the Seebeck coefficient decrease as the increasing of EDOT content, resulting in an optimized power factor of 6.4 μW m⁻¹ K⁻² for the random polymer with EDOT content of 40% which is four times higher than that of alternating conjugated copolymer PDPP-3T. These results demonstrated that constructing random copolymers by incorporating more electronic donors into D-A conjugated polymers may be a promising strategy for developing TE conjugated polymers.     

用于液体激光介质的Nd~(3+)离子掺杂氟化镧纳米颗粒的制备与性能表征

设计并合成了掺杂不同Nd3+离子浓度的氟化镧纳米颗粒,并用油酸进行了表面修饰,使得这类纳米颗粒可分散于常见的有机溶剂中形成透明、均一、稳定的溶液。对纳米颗粒的结构、晶相以及发光性能进行了表征。固体和溶液材料在1 060 nm都有强的发射峰,说明纳米晶格可有效地保护Nd3+离子免受外界环境对发光的猝灭影响。纳米颗粒有机溶液的吸收损耗和散射损耗测试结果表明,其总损耗系数能够满足激光介质材料的损耗要求,为该材料的实用化打下了基础。     

Application of SSA thermal fractionation and X‐ray diffraction to elucidate comonomer inclusion or exclusion from the crystalline phases in poly(butylene succinate‐ran‐butylene azelate) random copolymers

Poly(butylene succinate‐ran‐butylene azelate) random copolyesters were thermally fractionated by successive self‐nucleation and annealing (SSA). The samples before and after SSA were analyzed by differential scanning calorimetry (DSC) and X‐ray diffraction (WAXS and SAXS). WAXS results indicate that a small degree of comonomer inclusion is present in the crystalline phases that are formed in the copolymers depending on composition: a PBS‐like unit cell or/and a PBAz‐like unit cell, thus confirming the isodimorphic behavior of the samples. SSA on the other hand demonstrated that the degree of comonomer exclusion during crystallization is far larger than comonomer inclusion, as judged by the increase in fractionation degree with compositions leading to the pseudo‐eutectic point. Furthermore, WAXS, SAXS, and SSA results show that the isodimorphic behavior is not highly dependent on kinetic factors, as the degree of comonomer inclusion or exclusion in the samples was not significantly altered by SSA thermal fractionation, a thermal treatment that promotes annealing and molecular segregation of defects to the amorphous regions of the material. © 2016 Wiley Periodicals, Inc. J. Polym. Sci., Part B: Polym. Phys. 2016 , 54, 2346–2358     

Numerical simulation of transpiration cooling through porous material

Transpiration cooling using ceramic matrix composite materials is an innovative concept for cooling rocket thrust chambers. The coolant (air) is driven through the porous material by a pressure difference between the coolant reservoir and the turbulent hot gas flow. The effectiveness of such cooling strategies relies on a proper choice of the involved process parameters such as injection pressure, blowing ratios, and material structure parameters, to name only a few. In view of the limited experimental access to the subtle processes occurring at the interface between hot gas flow and porous medium, reliable and accurate simulations become an increasingly important design tool. In order to facilitate such numerical simulations for a carbon/carbon material mounted in the side wall of a hot gas channel that are able to capture a spatially varying interplay between the hot gas flow and the coolant at the interface, we formulate a model for the porous medium flow of Darcy–Forchheimer type. A finite‐element solver for the corresponding porous medium flow is presented and coupled with a finite‐volume solver for the compressible Reynolds‐averaged Navier–Stokes equations. The two‐dimensional and three‐dimensional results at Mach number Ma = 0.5 and hot gas temperature T_HG=540 K for different blowing ratios are compared with experimental data. Copyright © 2014 John Wiley & Sons, Ltd.     

Collection of NMR Scalar and Residual Dipolar Couplings Using a Single Experiment

A new DMSO‐compatible aligning gel based on cross‐linked poly(2‐hydroxylethyl methacrylate) (poly‐HEMA) has been developed. Due to a significant difference in bulk magnetic susceptibility between the DMSO inside and outside the gel, it is possible to simultaneously collect isotropic and anisotropic NMR data, such as residual dipolar couplings (RDC), in the same NMR tube. RDC‐assisted structural analysis of menthol and the alkaloid retrorsine is reported as proof of concept.     

The valuation of life contingencies: A symmetrical triangular fuzzy approximation

This paper extends the framework for the valuation of life insurance policies and annuities by Andrés-Sánchez and González-Vila (2012, 2014) in two ways. First we allow various uncertain magnitudes to be estimated by means of fuzzy numbers. This applies not only to interest rates but also to the amounts to be paid out by the insurance company. Second, the use of symmetrical triangular fuzzy numbers allows us to obtain expressions for the pricing of life contingencies and their variability that are closely linked to standard financial and actuarial mathematics. Moreover, they are relatively straightforward to compute and understand from a standard actuarial point of view.     

Hierarchical Archimedean copulas through multivariate compound distributions

In this paper, we propose a new hierarchical Archimedean copula construction based on multivariate compound distributions. This new imbrication technique is derived via the construction of a multivariate exponential mixture distribution through compounding. The absence of nesting and marginal conditions, contrarily to the nested Archimedean copulas approach, leads to major advantages, such as a flexible range of possible combinations in the choice of distributions, the existence of explicit formulas for the distribution of the sum, and computational ease in high dimensions. A balance between flexibility and parsimony is targeted. After presenting the construction technique, properties of the proposed copulas are investigated and illustrative examples are given. A detailed comparison with other construction methodologies of hierarchical Archimedean copulas is provided. Risk aggregation under this newly proposed dependence structure is also examined.     

The direct and inverse problem for an inclusion within a heat-conducting layered medium

This paper is concerned with the problem of heat conduction from an inclusion in a heat transfer layered medium. Making use of the boundary integral equation method, the well-posedness of the forward problem is established by the Fredholm theory. Then an inverse boundary value problem, i.e. identifying the inclusion from the measurements of the temperature and heat flux on the accessible exterior boundary of the medium is considered in the framework of the linear sampling method. Based on a careful analysis of the Dirichlet-to-Neumann map, the mathematical fundamentals of the linear sampling method for reconstructing the inclusion are proved rigorously.