Exhaustive search of the configurational space of heat-shock protein 90 with its inhibitor by multicanonical molecular dynamics based dynamic docking

Multicanonical molecular dynamics based dynamic docking was used to exhaustively search the configurational space of an inhibitor binding to the N-terminal domain of heat-shock protein 90 (Hsp90). The obtained structures at 300 K cover a wide structural ensemble, with the top two clusters ranked by their free energy coinciding with the native binding site. The representative structure of the most stable cluster reproduced the experimental binding configuration, but an interesting conformational change in Hsp90 could be observed. The combined effects of solvation and ligand binding shift the equilibrium from a preferred loop-in conformation in the unbound state to an α-helical one in the bound state for the flexible lid region of Hsp90. Thus, our dynamic docking method is effective at predicting the native binding site while exhaustively sampling a wide configurational space, modulating the protein structure upon binding.     

联保贷款中的策略性违约规避机制设计

针对联保贷款的策略性违约问题,通过对其产生原因的分析以及对现有文献中解决措施的探讨,设计了一个弹性联保贷款合约。该合约的特点在于,随着企业愿意承担的连带责任的增加,企业可获得的期望收益也随之增加,旨在从正面激励企业主动为同伴承担还款责任,达到规避策略性违约的目的。通过数值分析验证了该弹性合约的特性以及适用范围。并进一步在两企业模式基础上进行拓展,讨论了多于两企业的情况下该弹性合约的适用条件。     

Enhanced spin capturing polymerization: Numerical investigation of mechanism

Simulation on the kinetic scheme of enhanced spin capturing polymerizations (ESCP) were performed to reveal the influence of different parameters, e.g., initiation rate, spin capturing and side reactions on the properties (the monomer conversion, degree of polymerization, polydispersity index, and the fraction of “living” chains) of polymer obtained. The kinetic scheme of ESCP was solved numerically as well as the method of statistical moments of molecular weight distribution was applied to get some numerical expressions for analysis. The simulations showed that fast initiation rate can lead to decrease of living fraction and broadening of molecular weight distribution. Whereas high rate of spin capturing makes the polymer chains shorter but increases living character. And side reactions always decrease livingness of the polymer obtained. Finally in the case of absence of side reaction we were able to formulate criteria for formation of polymer with target molecular weight and quota of living chains via ESCP process. © 2015 Wiley Periodicals, Inc. J. Polym. Sci., Part A: Polym. Chem. 2015 , 53, 2546–2556     

Understanding the Structural Differences between Spherical and Rod‐Shaped Human Insulin Nanoparticles Produced by Supercritical Fluids Precipitation

In this study, the thermal denaturation mechanism and secondary structures of two types of human insulin nanoparticles produced by a process of solution‐enhanced dispersion by supercritical fluids using dimethyl sulfoxide (DMSO) and ethanol (EtOH) solutions of insulin are investigated using spectroscopic approaches and molecular dynamics calculations. First, the temperature‐dependent IR spectra of spherical and rod‐shaped insulin nanoparticles prepared from DMSO and EtOH solution, respectively, are analyzed using principal component analysis (PCA) and 2D correlation spectroscopy to obtain a deeper understanding of the molecular structures and thermal behavior of the two insulin particle shapes. All‐atom molecular dynamics (AAMD) calculations are performed to investigate the influence of the solvent molecules on the production of the insulin nanoparticles and to elucidate the geometric differences between the two types of nanoparticles. The results of the PCA, the 2D correlation spectroscopic analysis, and the AAMD calculations clearly reveal that the thermal denaturation mechanisms and the degrees of hydrogen bonding in the spherical and rod‐shaped insulin nanoparticles are different. The polarity of the solvent might not alter the structure or function of the insulin produced, but the solvent polarity does influence the synthesis of different shapes of insulin nanoparticles.     

具任意次非线性项的Camassa-Holm方程的双孤子新解

给出辅助方程、函数变换与变量分离解相结合的方法,构造了具任意次非线性项的Camassa-Holm方程的双孤子和双周期新解.首先,通过两个辅助方程、函数变换与变量分离解,将具任意次非线性项的Camassa-Holm方程的求解问题转化为非线性代数方程的求解问题.然后,借助符号计算系统Mathematica求出该方程组的解,并用辅助方程的相关结论,构造了双周期解和双孤子新解.     

Degasperis-Procesi方程的类孤子新解

利用辅助方程与函数变换相结合的方法,构造了Degasperis-Procesi(D-P)方程的无穷序列类孤子新解.首先,通过两种函数变换,把D-P方程化为常微分方程组.然后,利用常微分方程组的首次积分,把D-P方程的求解问题化为几种常微分方程的求解问题.最后,利用几种常微分方程的Bcklund变换等相关结论,构造了D-P方程的无穷序列类孤子新解.这里包括由Riemannθ函数、Jacobi椭圆函数、双曲函数、三角函数和有理函数组成的无穷序列光滑孤立子解、尖峰孤立子解和紧孤立子解.     

Solitons and other solutions to a new coupled nonlinear Schrodinger type equation

In this paper, the first integral method combined with Liu's theorem is applied to integrate a new coupled nonlinear Schrodinger type equation. Using this combination, more new exact traveling wave solutions are obtained for the considered equation using ideas from the theory of commutative algebra. In addition, more solutions are also obtained via the application of semi-inverse variational principle due to Ji-Huan He. The used approaches with the help of symbolic computations via Mathematica 9, may provide a straightforward effective and powerful mathematical tools for solving nonlinear partial differential equations in mathematical physics.     

氢键概念的形成和发展

1902年,瑞士化学家维尔纳对氯化铵结构的解释为氢键概念的形成奠定了基础。1920年,美国化学家拉提麦尔和罗德布什首先认识了水中的氢键：2个八隅体所持的氢核构成的“弱键(weak bond)”。1928年,美国化学家鲍林在解释[FHF]^-的结构时首次使用“氢键(hydrogen bond)”一词,但并未对氢键的概念进行明确定义。1939年,鲍林在《化学键的本质》中明确提出了氢键的概念,并解释了氢键的性质,自此,氢键的概念正式形成。近年来,科学家经过深入研究发现了氢键的新类型：π型氢键、双氢键、金属氢键和单电子氢键。随着科学思想和科学技术的发展,关于氢键的认识也会越来越深入。     

Modeling of biomass-based hydrogen production via catalytic sorption-enhanced reformer integrated with a gasifier

The sorption enhanced reformer concept breaks the thermodynamic limits of steam methane reforming and water-gas shift reactions with selective CO₂ removal to produce more H₂. In this paper, we propose a dynamic kinetic model for sorption-enhanced steam reformers (SERs) integrated with biomass gasifiers. An analysis of operating conditions was conducted to examine high purity hydrogen production. The kinetic model was validated with published literature results at different reactor pressures (5-20 bar), steam/carbon ratios (2-5), and reactor temperatures (673K–1023K). This study shows that biomass gasifiers can be integrated with SER reactors to produce high purity H₂.