Accurate Receptor-Ligand Binding Free Energies from Fast QM Conformational Chemical Space Sampling

Small molecule receptor-binding is dominated by weak, non-covalent interactions such as van-der-Waals hydrogen bonding or electrostatics. Calculating these non-covalent ligand-receptor interactions is a challenge to computational means in terms of accuracy and efficacy since the ligand may bind in a number of thermally accessible conformations. The conformational rotamer ensemble sampling tool (CREST) uses an iterative scheme to efficiently sample the conformational space and calculates energies using the semi-empirical ‘Geometry, Frequency, Noncovalent, eXtended Tight Binding’ (GFN2-xTB) method. This combined approach is applied to blind predictions of the modes and free energies of binding for a set of 10 drug molecule ligands to the cucurbit[n]urils CB[8] receptor from the recent ‘Statistical Assessment of the Modeling of Proteins and Ligands’ (SAMPL) challenge including morphine, hydromorphine, cocaine, fentanyl, and ketamine. For each system, the conformational space was sufficiently sampled for the free ligand and the ligand-receptor complexes using the quantum chemical Hamiltonian. A multitude of structures makes up the final conformer-rotamer ensemble, for which then free energies of binding are calculated. For those large and complex molecules, the results are in good agreement with experimental values with a mean error of 3 kcal/mol. The GFN2-xTB energies of binding are validated by advanced density functional theory calculations and found to be in good agreement. The efficacy of the automated QM sampling workflow allows the extension towards other complex molecular interaction scenarios.     

PSO-IIIA(3)亚砜萃取Pt(IV)的机理

研究表明,在酸性介质中,亚砜萃取Pt(Ⅳ)的主要机理为酸性缔合,其萃合物组成为H_2PtCl_6·6H_2O·2PSO。并计算了亚砜萃取Pt(Ⅳ)的萃取平衡常数。     

高水头泄水建筑物侧墙掺气减蚀特性研究

工程中通常采用强迫掺气减蚀措施,防止泄水建筑物在高速水流作用下发生空蚀破坏,但在保护过流面底板的同时,忽视了对其侧墙的保护。为了减免位于高流速区域和低压区域侧墙发生空化空蚀,消除侧墙清水区,采用理论分析和物理模型试验研究方法,对龙抬头明流泄洪洞下游边墙掺气减蚀进行了研究,提出了在反弧末端加折流器（突扩）和突跌掺气方式。结果表明,采用突扩和突跌的掺气方式后,侧墙水流的出射角增大,侧空腔畅通,并直接和底空腔相连,有助于掺气坎后水舌的全断面的掺气,对侧墙和底板皆起到了很好的保护作用。     

Preparation of Iron Filler-Based Photocomposites and Application in 3D Printing

The introduction of metallic fillers to polymers via the photopolymerization approach can endow the composite materials with some unique properties, but the relevant research is still scarce due to the issue of light penetration and inner filter effect. Herein, for the first time the fabrication of photocomposites based on fine iron powder (i.e., a typical kind of metallic filler) is reported in this work. The free radical polymerization of two different acrylate monomers, poly(ethylene glycol) diacrylate and trimethylolpropane triacrylate, is performed in the presence of iron filler under mild conditions (i.e., light emitting diode (LED)@405 nm irradiation at room temperature under air). And the real-time Fourier transform infrared spectroscopy reveals remarkable photopolymerization kinetics of acrylates with high final conversions and fast polymerization rates despite the increasing contents of iron filler in the composites. Interestingly, the 3D printing technique is applied to the iron filler-based composites to produce tridimensional patterns with excellent spatial resolution. This work not only paves the way for the investigation of photocomposites based on metallic fillers through photochemical methods, but also broadens the potential application prospects.     

黄铜中纳米级微裂纹的形核与钝化

黄铜薄膜试样在透射电镜中原位拉伸观察表明，在平衡条件下加载裂发出的位错纯化成无位错区，它是一个应变很高的异常弹性区。当缺口足够锐，外加载荷足够大时，这个非线弹性区中的应力有可能达到原子键合力，从而使纳米级微裂纹在无位错区中不连续形核，或从钝化的原裂纹顶端形核。这个微裂纹一昊形核，即使保持恒位移，也将钝化成空洞或缺口。     

亚砜萃取Pd（Ⅱ）的结构及性能研究

系统研究了不同结构的二烷基(芳基)亚砜对Pd(Ⅱ)的萃取性能,以及亚砜的结构对萃取性能的影响,还研究亚砜-Pd(Ⅱ)配合物的结构.     

Sensing, modeling and control for laser-based additive manufacturing

Laser-Based Additive Manufacturing (LBAM) is a promising manufacturing technology that can be widely applied to part preparation, surface modification, and Solid Freeform Fabrication (SFF). A large number of parameters govern the LBAM process. These parameters are sensitive to the environmental variations, and they also influence each other. This paper introduces the research work in RCAM on improving the performance of the LBAM process. Metal powder delivery real-time sensing and control is studied to achieve a controllable powder delivery for fabrication of functionally graded material. A closed-loop control system based on infrared image sensing is built for control of the heat input and size of the molten pool in the LBAM process. The closed-loop control results show a great improvement in the geometrical accuracy of the built features. A three-dimensional finite element model is also established to explore the thermal behavior of the molten pool in the closed-loop controlled LBAM process.     

多元酚——甲醛树脂中游离酚,游离醛含量的测定

多元酚－－甲醛树脂是本院开发的热固粘接剂新产品，本文给出了这一产品技术指标中游离酚、游离醛含量的测定方法，并对方法进行了讨论。     

无垫片焊接密封法兰计算方法的讨论

应用华脱尔斯法建立了内、外焊唇焊接法兰结构的力学模型,在相同设计条件和材料状况下,进行了内、外焊唇结构法兰的受力分析、设计计算和结构尺寸对比。笔者认为:如果设计计算成立且焊接条件允许,内焊唇结构的法兰比外焊唇结构的法兰螺栓载荷减小,截面积减少,法兰直径和厚度也相应大幅降低。