A method and program for mass quantum chemical calculations of protein—ligand docking complexes

A new fast computational method for mass calculations of docking complexes by the AM1/PM3 semiempirical methods is proposed. The computation time is shortened by at least an order of magnitude compared to alternative schemes of quantum chemical calculations. The root-mean-square deviation of the AM1 calculated energies of formation of complexes from the results obtained by conventional diagonalization procedure is at most 0.4 kcal mol⁻¹. Published in Russian in Izvestiya Akademii Nauk. Seriya Khimicheskaya, No. 2, pp. 418–420, February, 2008.     

Solid state NMR characterization of formation of poly(ϵ‐caprolactone)/maghnite nanocomposites by in situ polymerization

Results of multinuclear MAS NMR spectroscopy are reported for poly (ε‐caprolactone)/maghnite nanocomposite formation, with ε‐caprolactone in situ polymerized in the presence of maghnite, a proton exchanged montmorillonite clay. Exfoliated and intercalated materials with different maghnite loading in the range 3–15 wt % were investigated. ¹H NMR evidences Brønsted acid hydroxyl groups in the silicate layers and shows that their broad signal at 7.6 ppm present in the parent clay disappears in the nanocomposite material. ²⁷Al MAS NMR results show that beside the hexacoordinated aluminum signal, two additional peaks corresponding to two different tetrahedral Al sites are present in the clay framework. The NMR signal intensity of only one of them was found to be affected in the nanocomposites compared with the parent maghnite, suggesting that these specific aluminum sites are the reactive ones at the initial stages of the polymerization. However almost no changes occurred in the ²⁹Si NMR spectra, confirming that the polymer grafting, as indicated earlier by atomic force microscopy, took place on the aluminum tetracoordinated sites rather than on the silicon sites. A mechanism of maghnite surface catalyzed polymerization of ε‐caprolactone was proposed, involving Brønsted and Lewis acid sites. © 2007 Wiley Periodicals, Inc. J Polym Sci Part B: Polym Phys 45: 3060–3068, 2007     

AGS能量下π~－π~－的Bose—Einstein关联

全同粒子间的玻色－爱因斯坦关联可以用来研究相对论性核碰撞中次级粒子源分布及有关的物理问题．本文用强子级联模型（ＨＣＭ）模拟２８Ｓｉ（１４．６ＡＧＣＶ／ｃ）＋Ａｕ反应，得到π－粒子的ｆｒｅｅｚｅ－ｏｕｔ状态，进而计算了π－π－关联函数，取得与实验一致的结果．还计算了ｆｒｅｅｚｅ—ｏｕｔπ－源的均方根线度，并讨论了它与拟合方法抽取的源参数间的关系．     

关于化学位和化学反应等温式几个问题的讨论

讨论了化学位的意义和化学反应等温式的应用条件;△G_m=∑υ_iμ_i≤0,△G_m(T,P,W′=0)≤0、—△G_m(ξ)=—∑υ_iμ_i≥W′和-△G_m(T,P)≥W′作判据的异同和各自使用条件。     

关于锂原子基态能量的双参数变分计算

采用了双参数变分方法，计算了锂原子的基态能量，其结果较用单参数变分方法在精度上有所提高。     

外气的旋频曲线的实验研究

“旋转曲线”是旋子模型及旋子流假说的重要内容，该曲线在气功外气的研究中占有重要地位。本文从实验的角度证实了旋频曲线的存在，证明了意念对外气的调制作用．     

带观测器的电液力伺服变极点数控系统的设计

本文在阐述变极点最优控制原理及其在电液力伺服系统中的实施之基础上，又进行了变极点控制的离散化处理和离散降维观测器对系统的状态重构，解决了系统稳定性与响应速度的矛盾，为该系统微机控制软、硬件的实观奠定了理论基础     

现代控制论中能控性定理证明方法之比较

就目前在现代控制论科教书中关于战性定常系统的状态能控性的几种常用证明方法提出异议，阐述看法并进行比较。     

双参数量子代数SUqs（1,1）的表示：正离散序列

本文通过构造双参数量子群ＳＵｑｓ（１，１）生成元的ｑｓ－Ｂｏｓｏｎ实现，给出了ＳＵｑｓ（１，１）的正离散序列表示。