The dead-end elimination theorem and its use in protein side-chain positioning

The prediction of a protein's tertiary structure is still a considerable problem because the huge amount of possible conformational space1 makes it computationally difficult. With regard to side-chain modelling, a solution has been attempted by the grouping of side-chain conformations into representative sets of rotamers2??. Nonetheless, an exhaustive combinatorial search is still limited to carefully indentified packing units?? containing a limited number of residues. For larger systems other strategies had to be developed, such as the Monte Carlo Procedure?? and the genetic algorithm and clustering approach?. Here we present a theorem, referred to as the 'dead-end elimination' theorem, which imposes a suitable condition to identify rotamers that cannot be members of the global minimum energy conformation. Application of this theorem effectively controls the computational explosion of the rotamer combinatorial problem, thereby allowing the determination of the global minimum energy conformation of a large collection of side chains.     

吉木萨尔陆相页岩油微观赋存类型

为了更好地认识页岩油微观赋存状态及类型,避免实验过程中水钻取样对原油分布的影响,选取吉木萨尔页岩典型含油岩芯,采用全程液氮钻、切、磨制样工序,通过全能谱扫描电子显微镜、二次电子成像及背散射相结合的技术手段,获得微观储层矿物类型和结构、储集空间类型、形貌以及C, O, Si, Al, Ca, K, Na,Mg等元素在微、纳米尺度的分布。依据去除矿物因素后的C元素含量分布,判别原油在微、纳米空间尺度的富集程度。结合矿物岩石组构和储集空间形貌,对微、纳米尺度页岩油原油的赋存状态及分布类型进行直观的定量表征,并基于C元素含量推测微观含油饱和度的相对变化。针对原油与孔喉的配置关系,进行储层微观孔喉结构与原油赋存状态的表征,明确原油赋存类型。总结出研究区4种微观原油赋存类型:白云质溶蚀微米级大孔道中的可动油、砂质粒间微纳米级孔中可动油、砂质粒间孔喉壁吸附的半束缚状态的油膜以及自生黏土矿物晶间孔内束缚油。     

基于卷积模型的核信号仿真

NaI(Tl)探测器因具有探测效率高和成本低等优点,常被用于核辐射能谱测量和核辐射监管等领域．由于实验条件等的限制,研究人员往往较难获取理想的实验核信号,虽然可以借助探测器的仿真信号来实现研究目的,但是常规的探测器单指数或双指数模型和实际采集到的核信号模型存在一定的差异,需要一种更为精准的数学模型对探测器输出信号进行描述．我们通过对探测器信号形成过程分析,将探测器视为线性时不变系统,探测器各个部分响应的总卷积即为输出的核信号模型．本文建立的探测器输出信号卷积模型,结合实测伽玛源的幅度分布规律和相邻脉冲时间间隔分布规律,可以提供更精确的NaI(Tl)探测器输出信号,以便用于伽玛能谱测量算法研究;通过调节脉冲间隔时间大小,可以仿真不同计数下探测器输出信号的堆积情形,以便用于堆积信号还原算法研究．经过与伽玛辐射源的对比测试,该仿真信号与真实探测器输出信号一致,既避免了研究人员接触放射源,提高辐射防护安全性,又为开展数字化核信号处理算法研究及能谱算法研究提供了极大的便利性．     

适用于DC/DC 变换器的预测函数控制优化策略

针对使用预测函数控制(Predictive Function Control, PFC)的 DC / DC 变换器在负载切换时产生的扰动对变 换器响应速度有较大影响的问题,提出通过设计观测器观测扰动来优化预测函数控制算法的控制效果;相对于其 他提高系统抗扰动的方法,通过设计观测器来提高变换器抗扰动的方法的优点是实现简单、优化后控制效果好等; 设计 Luenberger 观测器对负载切换时产生的扰动进行观测,将观测值反馈给预测函数控制算法进行最优化分析, 并结合仿真结果对目标函数进行调整,优化后的目标函数能更好地响应扰动并尽快达到稳态;最后将优化后的控 制算法与 PI 双闭环控制方法进行比较,结果显示优化后的控制算法在受到扰动后比双 PI 控制方法动态性能更 好,实现了应对负载切换时提高系统动态性能的目标,增强了 DC / DC 变换器的抗干扰能力;优化后的算法只考虑 了负载切换时的扰动对于系统其他方面的扰动没有考虑进去,可以通过设计整个系统的观测器来进一步提高 DC / DC 变换器抗扰动的能力。     

日凌中断预测分析

本文阐述了太阳噪声干扰使通信广播卫星接收站信号中断的自然现象及规律,导出日凌中断与通信广播卫星定点及卫星接收站,位置关系的数学表示式。文中应用作者研究的“卫星电视接收网的系统分析”的计算机软件,预测卫星接收站信号发生日凌中断日期、时刻、持续天数和时间的部分计算实例。     

侧喷射流的仿生鱼表面减阻优化研究

为了研究射流孔结构参数对水下射流减阻的影响,以金枪鱼为仿生对象建立仿生鱼模型,通过模拟鲨鱼鳃在仿生鱼模型侧面添加射流孔建立了射流模型.采用数值模拟方法,分析主流场速度及射流孔的形状、高度、位置、高宽比等单因素对仿生鱼表面减阻的影响规律.通过Design-expert软件对射流孔的结构参数进行响应面多目标参数优化,进一步分析了不同射流孔的结构参数在相互作用时对仿生鱼表面减阻的影响,最终确定了在距离鱼首5 mm处添加形状为后三角形,高度为6 mm,高宽比为4的射流孔时能够达到比较理想的减阻效果,此时模型的总阻力为2.510 21 N,相应的减阻率为6.49%.本文通过深入分析射流孔结构参数的影响,为水下射流减阻技术提供了重要的理论基础和实验指导,为仿生技术在水下流体力学领域的应用拓展了新的可能性.     

Metabolism in Porifera XII. Further informations on the biosynthesis of 3β-hydroxymethyl-A-nor-steranes in the spongeAxinella verrucosa

Summary Direct incorporation and cold trap experiments suggest that cholest-4-en-3-one is an intermediate in the conversion of cholesterol into 3-hydroxymethyl-A-nor-cholestane in the marine spongeAxinella verrucosa. Cholest-4-en-3-one is further transformed by the sponge into cholest-4-en-3-ol, 5-cholestan-3-one and 5-cholestan-3-ol; these compounds arise from side reactions, which are not part of the major metabolic route leading to 3-hydroxymethyl-A-norsteranes.     

Polyacetylenes from the spongePetrosia ficiformis found in dark caves

Summary Several high molecular weight polyacetylenes have been isolated from the spongePetrosia ficiformis found in dark caves. These compounds are related to, but different from, the polyacetylenes isolated from the same sponge living in its usual habitat.This work is a part of the Progetto finalizzato per l'Oceanografia e i Fondi Marini, CNR, Roma.The authors thank Mr G. Scognamiglio for the HPLC work, Mr C. Di Pinto for the NMR spectra and Mr G. Villani for the collection of the sponge.     

Effects of ACTH and diabetes on phospholipid metabolism in adrenal mitochondria.

Incorporation of 32P into adrenal mitochondrial phospholipids (PL) incrased in ACTH-treated rats, but it decreased in diabetics, inspite of the fact that these animals showed adrenal overacity. Since diabetics did not show increased 11 beta-hydroxylation. as opposed to ACTH-treated rats, it is suggested that the stimulation of this enzyme activity by exogenous ACTH is related to an increased turnover of PL at the mitochondrial membrane. The process is impaired in diabetics and prevents the stimulation of 11 beta-hydroxylation.