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.     

Physics in Melbourne

I survey highlights of the practice of physics and allied sciences in Melbourne,Australia, from the 1850s, soon after Europeans first settled in the area, to the present. I note recognizable sites of past and current physical-science activity that may be visited, as well as exhibits of historic items of physics apparatus. I trace the role of physics, in the course of a century and a half, in the evolution of a pioneering settlement into a large city embedded in a modern industrial economy.     

信息技术与传统实验教学整合的探讨

以HPCI 1型物理实验计算机辅助教学系统为例 ,论述了信息技术和传统实验的结合及新型教学模式的构建     

Positive value of information in games

We exhibit a general class of interactive decision situations in which all the agents benefit from more information. This class includes as a special case the classical comparison of statistical experiments à la Blackwell. AMS 2000 Subject Classification:Primary 91A35.The work of Bruno Bassan and Marco Scarsini was partially supported by MIUR-COFIN. The authors express their thanks to Sylvain Sorin for enlightening comments.     

Rough隶属函数关于集合并与交的一种高精度计算方法

近些年来，许多处理近似问题的方法陆续被提出，其中利用Rough集理论计算两个集合的并和交的Rough隶属函数方法是被用较多的一种方法，但毕竟该方法精度较差。为此，介绍了一种精度较高的计算两个集合的并和交的Rough隶属函数方法，它克服了前者利用Rough集理论计算Rough隶属函数的复杂性，而迎来了简单和高精度的特点。     

The design of molecules containing planar tetracoordinate carbon

A novel preference for planar tetracoordination was observed over the conventional tetrahedral arrangement in a new series of C₅H₂, C₅H₄, C₅H₄^1+/2+ and related compounds. The stability of these molecules is assessed with the ring-opening barriers, HOMO-LUMO gap, singlet-triplet energy differences and nucleus independent chemical shift values.     

Simultaneous Determination of Carbamate and Organophosphorus Pesticides in Honeybees by Liquid Chromatography-Mass Spectrometry

Summary The potential of liquid chromatography-mass spectrometry (LC-MS) has been studied for the simultaneous determination of sixteen carbamate and organophosphorus pesticides in honeybees using a traditional sample preparation protocol based on acetone extraction and dichloromethane partitioning. The performances of both atmospheric pressure chemical ionization (APCI) and electrospray (ES) interfaces were compared. APCI offered better sensitivity and specificity for a higher range of pesticides. Limits of quantification were from 0.01 to 0.17 mg kg^–1, at which recoveries obtained were between 64 and 93%, except for pirimicarb that was at 13%, with relative standard deviations ranging from 7 to 20%. Fenitrothion, fenoxycarb, methiocarb and phoxim were found in bees from Valencian Community beehives at concentrations between 0.03 and 3.75 mg kg^–1.     

Information processing,memories, and synchronization in chaotic neural network with the time delay

Information processing and two types of memory in an analog neural network model with time delay that produces chaos similar to the human and animal EEGs are considered. There are two levels of information processing in this neural network: the level of individual neurons and the level of the neural network. Similar to the state of brain, the state of chaotic neural network is defined. It is characterized by two types of memories (memory I and memory II) and correlation structure between the neurons. In normal (unperturbed) state, the neural network generates chaotic patterns of averaged neuronal activities (memory I) and patterns of oscillation amplitudes (memory II). In the presence of external stimulation, the activity patterns change, showing changes in both types of memory. As in experiments on stimulation of the brain, the neural network model shows synchronization of neuronal activities due to stimulus measured by Pearson's correlation coefficient. An increase in neural network asymmetry (increase of the neural network excitability) leads to the phenomenon similar to the epilepsy. Modeling of brain injury, Parkinson's disease, and dementia is performed by removing and weakening interneuron connections. In all cases, the chaotic neural network shows a decrease of the degree of chaos and changes in both types of memory similar to those observed in experiments with healthy human subjects and patients with Parkinson's disease and dementia. © 2005 Wiley Periodicals, Inc. Complexity 11:39–52, 2005     

Time-Reversed Dynamical Entropy and Irreversibility in Markovian Random Processes

A concept of time-reversed entropy per unit time is introduced in analogy with the entropy per unit time by Shannon, Kolmogorov, and Sinai. This time-reversed entropy per unit time characterizes the dynamical randomness of a stochastic process backward in time, while the standard entropy per unit time characterizes the dynamical randomness forward in time. The difference between the time-reversed and standard entropies per unit time is shown to give the entropy production of Markovian processes in nonequilibrium steady states.