Prediction of Chameleonic Efficiency

Chameleonic properties, i. e., the capacity of a molecule to hide polarity in non-polar environments and expose it in water, help achieving sufficient permeability and solubility for drug molecules with high MW. We present models of experimental measures of polarity for a set of 24 FDA approved drugs (MW 405-1113) and one PROTAC (MW 1034). Conformational ensembles in aqueous and non-polar environments were generated using molecular dynamics. A linear regression model that predicts chromatographic apparent polarity (EPSA) with a mean unsigned error of 10 Ų was derived based on separate terms for donor, acceptor, and total molecular SASA. A good correlation (R²=0.92) with an experimental measure of hydrogen bond donor potential, Δlog P_oct-tol, was found for the mean hydrogen bond donor SASA of the conformational ensemble scaled with Abraham's A hydrogen bond acidity. Two quantitative measures of chameleonic behaviour, the chameleonic efficiency indices, are introduced. We envision that the methods presented herein will be useful to triage designed molecules and prioritize those with the best chance of achieving acceptable permeability and solubility.     

Macroscopic and Microscopic Structures of Cesium Lead Iodide Perovskite from Atomistic Simulations

A first‐principles‐based effective Hamiltonian is developed and employed to investigate finite‐temperature structural properties of a prototype of perovskite halides, that is CsPbI₃. Such simulations, when using first‐principles‐extracted coefficients, successfully reproduce the existence of an orthorhombic Pnma state and its iodine octahedral tilting angles around room temperature. However, they also yield a direct transformation from Pnma to cubic $Pm\overline{3}m$ upon heating, unlike measurements that reported the occurrence of an intermediate long‐range‐tilted tetragonal P4/mbm phase in‐between the orthorhombic and cubic phases. Such disagreement, which may cast some doubts about the extent to which first‐principle methods can be trusted to mimic hybrid perovskites, can be resolved by “only” changing one short‐range tilting parameter in the whole set of effective Hamiltonian coefficients. In such a case, some reasonable values of this specific parameter result in the predictions that i) the intermediate P4/mbm state originates from fluctuations over many different tilted states; and ii) the cubic $Pm\overline{3}m$ phase is highly locally distorted and develops strong transverse antiphase correlation between first‐nearest neighbor iodine octahedral tiltings, before undergoing a phase transition to P4/mbm under cooling.     

Sheldon Cohen: Award for Distinguished Scientific Contributions.

Provides the biography of Sheldon Cohen and announces that he has received the APA Award for Distinguished Scientific Contributions (2004) for his elegant research in psychoneuroimmunology. The award citation and a selected bibliography are also provided. (PsycINFO Database Record (c) 2010 APA, all rights reserved)     

量子密码技术开辟通信安全新时代

量子密码技术被认为是绝对安全的加密技术。近年来,在美国、德国、日本和中国,相关研究都取得了明显进展。2004年6月,世界上第一个量子密码通信网络在美国马萨诸塞州剑桥城正式投入运行,标志着这一技术迈上了新台阶。据相关机构估算,量子保密通信系统一旦商用,将形成高达10亿美元的市场。     

American Psychological Foundation contributors, 1996.

Presents a list of American Psychological Foundation contributors for 1996. Individuals listed have donated through gifts of cash, securities, royalties, or through the Legacy Club (LC). LC donations are provided in wills, life insurance policies, trusts, and other gift arrangements. (PsycINFO Database Record (c) 2010 APA, all rights reserved)     

通信网技术的发展及其市场预测

本文详细地评述了发展通信网所涉及的一些关键技术以及国外通信网的现状和发展趋热;并简要地介绍了我国通信网的发展情况;最后,对通信网市场进行了预测。     

国外MCM及其主要制造技术的发展现状

MCM具有胜过PCB、LSI和一般HIC的诸多优点,正在逢勃发展,可望成为九十年代的代表性技术。本文从市场和技术两个方面评述MCM的发展潜力,重点介绍近年来国外MCM主要制造技术的现状及发展态势,试图引起人们对它的关注。     

钻井液用BDY-1便携式堵漏仪

在堵漏过程中，对堵漏材料和堵漏浆配方的优选是决定堵漏成功的关键。为了能在现场对堵漏进行评价，研制出BDY－1便携式堵漏仪，该堵漏仪主要由不锈钢钢柱圈钢，压力表等加工而成，该堵漏仪体积小，重量轻，价格低，仅为国产堵漏仪的1／20。试验结果表明BDY－1便携式堵漏仪操作简便，可快速对堵漏材料进行评价并筛选出堵漏配方；数据重复性好，准确可靠，能达到进口或国产堵漏仪的水平；在模拟漏层选定后，可采用多套压力梯度，对堵漏浆封堵效果进行评价，在压力梯度选定后，可评价堵漏浆对不同类型漏层的封堵效果；如果扩大压力范围，可对封堵后的漏层进行破裂试验，从而确定合理的钻井施工参数；适用现场操作和应用。     

等偏移距自动初至静校正

茅金根 ,梁秀文 ,杨午阳 ,冯有奎 .等偏移距自动初至静校正 .石油地球物理勘探 ,2 0 0 2 ,37(5 ) :4 6 9～ 4 72　　本文提出一种自动计算静校正量的新方法。它首先在等偏移距道集内对相邻道的初至波采用高精度相关构建一个关于炮、检时差的超大矩阵方程 ,然后采用优化统计迭代算法求解炮点和检波点的静校正量 ,并用概率分布函数确定精确的炮、检静校正量 ,最后用误差校正函数消除炮、检静校正误差。实际资料处理结果表明 ,本方法自动、省时、精度高。     

矿渣浆降失水剂GJ-1的应用

针对矿渣浆水灰比较大、固相含量相对较少、自由水比较多、失水量较大的特点，用实验的方法优选出了降失水剂GJ－1。实验和现场应用表明，GJ－1具有许多优点：（1）用量少，降失水效果显著；（2）配伍性良好，GJ－1的加入不影响激活剂、助剂、分散剂以及其它添加剂的作用效果；（3）耐温性良好，耐碱性比较好；（4）具有润湿、润滑作用，有利于泵送；（5）有一定的缓凝作用；（6）提高矿渣石的高温高压强度，GJ－1加量在0．6％以上时能将矿渣石的高温高压强度提高3－4MPa；（7）增粘不明显；（8）具有一定的悬浮能力；（9）强化矿渣浆的直角稠化，加入GJ－1的矿渣浆可以应用于防窝固井技术，能够解决长封固段井的固井难题和低密度矿渣浆的沉降稳定性问题，保证施工安全，提高固井质量。