Designing Artemisinins with Antimalarial Potential, Combining Molecular Electrostatic Potential, Ligand-Heme Interaction and Multivariate Models

Artemisinins tested against W-2 strains of malaria falciparum are investigated with molecular electrostatic potential (MEP), in an attempt to identify key features of the compounds that are necessary for their activities, as well as to investigate likely interactions with the receptor in a biological process and to use that information to propose new molecules. In order to discover the best geometry involving the ligand-receptor complexes (heme) studied and help in the proposition of the new derivatives, molecular simulations of interactions between the most negative charged region around the peroxide and heme locates (the ones around the Fe2+ ion) were carried out. In addition, PCA (principal components analysis), HCA (hierarchical cluster analysis), SDA (stepwise discriminant analysis), and KNN (K-nearest neighbor) multivariate models were employed to investigate which descriptors are responsible for the classification between the higher and lower antimalarial activity of the compounds, and also this information was used to propose new potentially active molecules. The information accumulated in studies of MEP, molecular docking, and multivariate analysis supported the proposal of new structures with potential antimalarial activities. The multivariate models constructed were applied to the new structures and indicated numbers 19 and 20 as the most prominent for syntheses and biological assays.

Multireference configuration interaction potential curve and analytical potential energy function of the ground and low-lying excited states of CdSe

The potential energy curves （PECs） of the ground state （^3∏） and three low-lying excited states （^1∑, ^3∑,^1∏） of CdSe dimer have been studied by employing quasirelativistic effective core potentials on the basis of the complete active space self-consistent field method followed by multireference configuration interaction calculation. The four PECs are fitted to analytical potential energy functions using the Murrel-Sorbie potential function. Based on the PECs, the vibrational levels of the four states are determined by solving the Schrodinger equation of nuclear motion, and corresponding spectroscopic constants are accurately calculated. The equilibrium positions as well as the spectroscopic constants and the vibrational levels are reported. By our analysis, the ^3∏ state, of which the dissociation asymptote is Cd（^1S） ＋ Se（^3p）, is identified as a ground state of CdSe dimer, and the corresponding dissociation energy is estimated to be 0.39eV. However, the first excited state is only 1132.49cm^-1 above the ground state and the ^3∑ state is the highest in the four calculated states.

Computation of Ship Hydrodynamic Interaction Forces in Restricted Waters using Potential Theory

计算机代码基于双身体潜力流动模型和经典来源，面板方法被开发了包括海床学习和稳固的边界的在轮船和另外的对象之间的水动力学相互作用的各种各样的问题。建议实现的一个怪癖是为模仿大延期的稳定的边界的所谓的动人补丁的方法的应用程序。方法基于在任何时刻，就谎言关门到交往的轮船的边界(动人的补丁) 的部分为近地的相互作用是重要的一个假设。为扁平的底部的一个特定的盒子，比较计算被执行基于在可接受的精确性和合理效率之间的交易决定补丁并且组成的面板的最佳的尺寸。方法被使用在越过一条挖出的隧道倾斜地移动的轮船壳上估计摇摆力量。当坦克数据是可得到的时，方法为 ship-to-ship 相互作用的一个盒子被验证。这研究也包含对为与精炼的各种各样的度创造轮船壳的一致 discretizations 必要的一个最新发达的花键近似算法的描述。

Enthalpies Estimation of Formation of Monosubstituted Alkanes by Interaction Potential Index

16种取代者 X 的相互作用潜力索引国际新闻学会(X)( X=OH ，嘘 NH2 ， Br ， Cl ，我， NO2 ， CN ， CHO ， COOH ， CH3 ， CH=CH2 ， CCH ， Ph ， COCH3 ， COOCH3 )被建议，它从 monosubstituted 的形成价值的试验性的热含量被导出直链的链烷。基于 IPI (X) 和 polarizability 效果索引，一个简单、有效的模型被构造估计 monosubstituted 链烷处方的价值(包括分叉的衍生物) 。现在的模型考虑烷基 R 和取代者的不仅贡献在 R 之间的相互作用的 X 和 X。它的稳定性和预言能力被 leave-one-out 方法的结果证实。与以前的报导研究相比，获得的方程能被用来与更少参数为许多更种 monosubstituted 链烷估计形成的热含量。因此，它为计算被推荐因为 RX。

Potential drug–drug interactions in pediatric wards of Gondar University Hospital,Ethiopia:A cross sectional study

Objective: To determine the prevalence, level of severity of potential drug–drug interactions(PDDIs) and the associated factors for PDDIs in hospitalized pediatric patients of Gondar University Hospital.Methods: A retrospective cross-sectional study was conducted for a period of 3 months from March to May 2014 in pediatric wards of Gondar University Hospital. Systematic random sampling technique was used to select charts from all pediatric patients' charts with every 7th interval to get sample size of 384. Univariate and multivariate analysis were performed to compute crude odds ratio and adjusted odds ratio respectively. Statistical significance was set at P value < 0.05.Results: A total of 176(45.8%) patients had at least one PDDI. A total of 393 PDDIs,which were comprised of 283 types of interacting combinations, were identified. Of the total of 393 PDDIs, most were of moderate severity [201(51%)] followed by minor [152(39%)] and major severity [40(10%)]. The most common interacting pairs of major severity were gentamicin + furosemide(6), cotrimoxazole + methotrexate(4) and phenytoin + artemether(4). The occurrence of PDDIs was significantly associated with age and polypharmacy.Conclusions: The study showed that most of the interactions had moderate severity followed by minor severity. Age and polypharmacy were found to show statistically significant association with the occurrence of PDDIs. Due to sensitive nature of pediatrics population, close monitoring is recommended for the detection and management of PDDIs to prevent its negative consequences.

Dirac equation for the Hulthén potential within the Yukawa-type tensor interaction

Using the Nikiforov-Uvarov （NU） method, pseudospin and spin symmetric solutions of the Dirac equation for the scalar and vector Hulthen potentials with the Yukawa-type tensor potential are obtained for an arbitrary spin-orbit coupling quantum number K. We deduce the energy eigenvalue equations and corresponding upper- and lower-spinor wave functions in both the pseudospin and spin symmetry cases. Numerical results of the energy eigenvalue equations and the upper- and lower-spinor wave functions are presented to show the effects of the external potential and particle mass parameters as well as pseudospin and spin symmetric constants on the bound-state energies and wave functions in the absence and presence of the tensor interaction.

Peculiar features of the interaction potential between hydrogen and antihydrogen at intermediate separations

This paper evaluates the interaction potential between a hydrogen and an antihydrogen using the second-order perturbation theory within the framework of the four-body system in a separable two-body basis. It finds that the H-H interaction potential possesses the peculiar features of a shallow local minimum located around interatomic separations of r ～ 6a.u. and a barrier rising at τ ≤5a.u.

Bound state solutions of the Dirac equation with the Deng–Fan potential including a Coulomb tensor interaction

Approximate analytical solutions of the Dirac equation in the case of pseudospin and spin symmetry limits are inves- tigated under the Deng-Fan potential by applying the asymptotic iteration method for the arbitrary quantum numbers n and ~~. Some of the numerical results are also represented in both pseudospin symmetry and spin symmetry limits.

Relativistic symmetries with the trigonometric Pschl-Teller potential plus Coulomb-like tensor interaction

The Dirac equation is solved to obtain its approximate bound states for a spin-1/2 particle in the presence of trigonometric Poeschl-Teller （tPT） potential including a Coulomb-like tensor interaction with arbitrary spin-orbit quantum number κ using an approximation scheme to substitute the centrifugal terms κ（κ± i 1）r^-2. In view of spin and pseudo-spin （p-spin） symmetries, the relativistic energy eigenvalues and the corresponding two-component wave functions of a particle moving in the field of attractive and repulsive tPT potentials are obtained using the asymptotic iteration method （AIM）. We present numerical results in the absence and presence of tensor coupling A and for various values of spin and p-spin constants and quantum numbers n and κ. The non-relativistic limit is also obtained.

One-range addition theorems for generalized integer and noninteger μ Coulomb,and exponential type correlated interaction potentials with hyperbolic cosine in position,momentum,and four-dimensional spaces

The formulae are established in position,momentum,and four-dimensional spaces for the one-range addition theorems of generalized integer and noninteger μ Coulomb,and exponential type correlated interaction potentials with hyperbolic cosine（GCTCP and GETCP HC）.These formulae are expressed in terms of one-range addition theorems of complete orthonormal sets of Ψα-exponential type orbitals（Ψ α-ETO）,α-momentum space orbitals（α-MSO）,and zα-hyperspherical harmonics（zα-HSH） introduced.The one-range addition theorems obtained can be useful in the electronic structure calculations of atoms and molecules when the GCTCP and GETCP HC in position,momentum,and four-dimensional spaces are employed.

Examination of Potential Energy Curves of CFCl by Multi-reference Configuration Interaction Method

We give a detailed examination of potential energy curves of the singlet and triplet states of CFC1 correlated with the lowest three dissociation limits. The calculations are carried out at the internally contracted multi- reference configuration interaction/cc-pV（T＋d）Z level with the other two geometric parameters fixed at the state equilibrium conformation. The vertical transition energy, the oscillator strength, the main configuration and the electron transition are also investigated at the same level.

Interactions of ion acoustic multi-soliton and rogue wave with Bohm quantum potential in degenerate plasma

This work investigates the interactions among solitons and their consequences in the production of rogue waves in an unmagnetized plasmas composing non-relativistic as well as relativistic degenerate electrons and positrons, and inertial non-relativistic helium ions. The extended Poincare′–Lighthill–Kuo（PLK） method is employed to derive the two-sided Korteweg–de Vries（KdV） equations with their corresponding phase shifts. The nonlinear Schrodinger equation（NLSE） is obtained from the modified Kd V（mKdV） equation, which allows one to study the properties of the rogue waves. It is found that the Fermi temperature and quantum mechanical effects become pronounced due to the quantum diffraction of electrons and positrons in the plasmas. The densities and temperatures of the helium ions, degenerate electrons and positrons, and quantum parameters strongly modify the electrostatic ion acoustic resonances and their corresponding phase shifts due to the interactions among solitons and produce rogue waves in the plasma.

Should the Galilean Invariance be Kept as a Guiding Principle for Selecting the Interaction Potentials?

Galilean invariance is a nonrelativistic principle,which should not be kept as a guid-ing principle in discriminating the interaction potential terms derived from field theory.

Interaction Potential and Multifragmentation in Intermediate Energy Heavy－ion Collisions

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A Perspective on the Evolution of Atmospheric Blocking Theories:From Eddy-Mean flow Interaction to Nonlinear Multiscale Interaction

In this paper,we first review the research advancements in blocking dynamics and highlight the merits and drawbacks of the previous theories of atmospheric blocking.Then,the dynamical mechanisms of atmospheric blocking are presented based on a nonlinear multi-scale interaction(NMI)model.Previous studies suggested that the eddy deformation(e.g.,eddy straining,wave breaking,and eddy merging)might lead to the formation and maintenance of atmospheric blocking.However,the results were speculative and problematic because the previous studies,based on the time-mean eddy-mean flow interaction model,cannot identify the causal relationship between the evolution of atmospheric blocking and the eddy deformation.Based on the NMI model,we indicate that the onset,growth,maintenance,and decay of atmospheric blocking is mainly produced by the spatiotemporal evolution of pre-existing upstream synoptic-scale eddies,whereas the eddy deformation is a concomitant phenomenon of the blocking formation.The lifetime of blocking is mainly determined by the meridional background potential vorticity gradient(PVy)because a small PVyfavors weak energy dispersion and strong nonlinearity to sustain the blocking.But the zonal movement of atmospheric blocking is associated with the background westerly wind,PVy,and the blocking amplitude.Using this NMI model,a bridge from the climate change to sub-seasonal atmospheric blocking and weather extremes might be established via examining the effect of climate change on PVy.Thus,it is expected that using the NMI model to explore the dynamics of atmospheric blocking and its change is a new direction in the future.

A Global ab initio Potential Energy Surface for F+H_(2)→HF+H

采用多参考组态相互作用方法和 aug-cc-pV5z 基组并虑及 Davidson 修正计算了反应体系 F+H_2→HF+H 的约15,000个对称性唯一的构型点的势能值,并利用三次样条插值发展了该体系的三维全域势能面.在反应入口通道,还考虑了旋轨耦合效应.

Accurate potential energy function and spectroscopic study of the X^2Σ^+,A^2Ⅱ and B^2Σ^+ states of the CP radical

This paper calculates the equilibrium internuclear separations, the harmonic frequencies and the potential energy curves of the X^2∑＋, A^2П and B^2∑＋ states of the CP radical by the highly accurate valence internally contracted multireference configuration interaction method with correlation-consistent basis sets （aug-cc-pV6Z for C atom and aug-cc-pVQZ for P atom）. The potential energy curves are all fitted with the analytic potential energy function by the least-square fitting. Employing the analytic potential energy function, we determine the spectroscopic constants （Be, αe and ωeχe） of these states. For the X2∑＋ state, the obtained values of De, Be, αe, ωeχe, Re and ωe are 5.4831 eV, 0.792119 cm-1, 0.005521 cm-1, 6.89653 cm-1, 0.15683 nm, 12535.11 cm-1, respectively. For the A2H state, the present values of De, Be,αe, ωeχe, Re and We are 4.586 eV, 0.703333 cm-1, 0.005458 cm-1, 6.03398 cm-1, 0.16613 nm, 1057.89 cm-1, respectively. For the B2E＋ state, the present values of De, Be, αe, ωeχe, Re and We are 3.506 eV, 0.677561 cm-1, 0.00603298 cm-1, 5.68809 cm-1, 0.1696 nm, 822.554 cm-1, respectively. For these states, the vibrational states with the rotational quantum number J equals zero （J = 0） are studied by solving the radial nuclear Schr6dinger equation using the Numerov method. For each vibrational state, the vibrational level, the classical turning points, the rotational inertial and the centrifugal distortion constants are calculated. Comparison is made with recent theoretical and experimental results.

Bioleaching of chalcopyrite and bornite by moderately thermophilic bacteria: an emphasis on their interactions

Interactions between chalcopyrite and bornite during bioleaching by moderately thermophilic bacteria were investigated mainly by X-ray diffraction, scanning electron microscopy, and electrochemical measurements performed in conjunction with bioleaching experiments. The results showed that a synergistic effect existed between chalcopyrite and bornite during bioleaching by both Acidithiobacillus caldus and Leptospirillum ferriphilum and that extremely high copper extraction could be achieved when chalcopyrite and bornite coexisted in a bioleaching system. Bornite dissolved preferentially because of its lower corrosion potential, and its dissolution was accelerated by the galvanic current during the initial stage of bioleaching. The galvanic current and optimum redox potential of 390-480 m V vs. Ag/Ag Cl promoted the reduction of chalcopyrite to chalcocite(Cu2S), thus accelerating its dissolution.

Genetic background effects on QTL and QTL × environment interaction for yield and its component traits as revealed by reciprocal introgression lines in rice

QTLs for quantitative traits are influenced by genetic background(GB) and environment.Identification of QTL with GB independency and environmental stability is prerequisite for effective marker-assisted selection(MAS). In this study, QTLs and QTL × environment interactions affecting grain yield per plant(GY) and its component traits, filled grain number per panicle(FGN), panicle number per plant(PN) and 1000-grain weight(TGW) across six environments were dissected using two sets of reciprocal introgression lines(ILs) derived from the cross Lemont × Teqing and SNP genotypic data. ANOVA indicated that the differences among genotypes and environments within each set of ILs were highly significant for all traits. A total of 72 distinct QTLs for GY and its component traits including 15 for GY, 25 for FGN, 18 for PN, and 29 for TGW were detected over the six environments. Most QTLs(87.4%) showed significant QTL × environment interactions(QEIs) and appeared to be more or less environment-specific. Among 72 QTLs, 15(20.8%) QTLs and 12(16.7%) QEIs were commonly identified in both backgrounds, indicating QTL especially QEI for yield and its component traits had strong GB effects. Four QTL regions affecting GY and its component traits, including S1269707–S4288071, S16661497–S17511092, and S35861863–S36341768 on chromosome 3, and S4134205–S7643153 on chromosome 5, were detected in both backgrounds and coincided with cloned genes for yield-related traits. These regions can be the targeted in rice breeding for high yield potential through MAS. Application of QTL main effects and their environmental interaction effects in MAS was discussed in detail.