Molecular dynamics directed CoMFA studies on carbocyclic neuraminidase inhibitors

Zanamivir is the known potent anti-influenza agent targeting the key enzyme neuraminidase that cleaves sialic acid from cell receptors allowing release of newly formed virions. Molecular dynamics simulation was carried out to determine the dynamic behavior of Zanamivir upon its binding to flexible loops of neuraminidase and to analyse its interactions in the bioactive state. Neuraminidase exhibits wide range of affinity with structurally similar compounds. CoMFA study was used to determine quantitative structure-activity relationship for 36 carbocyclic Neuraminidase inhibitors (NIs). The CoMFA model was also successfully built using cross-validated r²_cv = 0.580{{r}^{2}_{\rm cv} =0.580} and r²_pred=0.638{{r}^{2}_{\rm pred}=0.638} .     

A Frequency Localized Maximum Principle Applied to the 2D Quasi-Geostrophic Equation

In this paper, we prove a maximum principle for a frequency localized transport-diffusion equation. As an application, we prove the local well-posedness of the supercritical quasi-geostrophic equation in the critical Besov spaces \mathringB^1-a_￥,q{\mathring{B}^{1-\alpha}_{\infty,q}}, and global well-posedness of the critical quasi-geostrophic equation in \mathringB⁰_￥,q{\mathring{B}^{0}_{\infty,q}} for all 1 ≤ q < ∞. Here \mathringB^s_￥,q {\mathring{B}^{s}_{\infty,q} } is the closure of the Schwartz functions in the norm of B^s_￥,q{B^{s}_{\infty,q}}.     

Temperature dependence of the quenching of N<Subscript>2</Subscript> (C <Superscript>3</Superscript>Π<Subscript>u</Subscript>) by N<Subscript>2</Subscript> (X) and O<Subscript>2</Subscript> (X)

The temperature dependences of the quenching rate constants of the states N₂ (${\rm C} \ {^{3}{ \rm \Pi }_{u}}${\rm C} \ {^{3}{ \rm \Pi }_{u}} v^′=0,1) by N₂ (X) and of the state N₂ (${\rm C} \ {^{3}{ \rm \Pi }_{u}} \ v^{\prime}=0${\rm C} \ {^{3}{ \rm \Pi }_{u}} \ v^{\prime}=0) by O₂ (X) are studied. Time-resolved light emission from the gas was analyzed in the temperature range from 300 K to 210 K keeping the gas at constant density. In case of quenching by N₂ (X), the quenching rate constant for the vibrational level v^′= 0 increases by (13 ±3)% with gas cooling whereas the quenching rate constant for v^′= 1 decreases by (5.0 ±2.5)% in this temperature range. For quenching by O₂ (X), the quenching rate constant decreases by (3 ±2)% with gas cooling. The temperature variation of the N₂ (C ³Π_u v^′=0) emission intensity for pure nitrogen and dry air are calculated using the obtained quenching rate constants and is compared with the experimental data available in the literature.     

Multireference calculation of lifetime of A~2Π_u state in nitrogen-molecule cation

This paper utilizes multireference configuration interaction theory to calculate the lifetime of A2Πu state for nitrogen molecular ion N+2.It obtains the transition moment function for A2Πu→X2Σ+ g,Franck-Condon factors between vibrational levels of the two states.The calculated lifetimes are 16.81,14.62,13.10,12.18,11.40,and 11.64 μs forv'= 0,1,2,3,4,5 vibrational levels of A2Πu state,respectively,which are in excellent agreement with available experimental values.     

Lowest- Q2 measurement of the γp → Δ reaction: Probing the pionic contribution

To determine nonspherical angular-momentum amplitudes in hadrons at long ranges (low Q²), data were taken for the p(ˉe, e'p)π⁰ reaction in the Δ region at Q ² = 0.060 (GeV/c)² utilizing the magnetic spectrometers of the A1 Collaboration at MAMI. The results for the dominant transition magnetic dipole amplitude and the quadrupole to dipole ratios at W = 1232 MeV are , Re( )%, and Re( )%. These disagree with predictions of constituent quark models but are in reasonable agreement with lattice calculations with nonlinear (chiral) pion mass extrapolations, with chiral effective field theory, and with dynamical models with pion cloud effects. These results confirm the dominance, and general Q² variation, of the pionic contribution at large distances.     

Dark energy and extending the geodesic equations of motion: its construction and experimental constraints

With the discovery of Dark Energy, Λ_DE, there is now a universal length scale, l_DE=c/(L_DE G)^1/2{\ell_{\rm DE}=c/(\Lambda_{\rm DE} G)^{1/2}}, associated with the universe that allows for an extension of the geodesic equations of motion. In this paper, we will study a specific class of such extensions, and show that contrary to expectations, they are not automatically ruled out by either theoretical considerations or experimental constraints. In particular, we show that while these extensions affect the motion of massive particles, the motion of massless particles are not changed; such phenomena as gravitational lensing remain unchanged. We also show that these extensions do not violate the equivalence principal, and that because l_DE=14010⁸⁰⁰₈₂₀{\ell_{\rm DE}=14010^{800}_{820}} Mpc, a specific choice of this extension can be made so that effects of this extension are not be measurable either from terrestrial experiments, or through observations of the motion of solar system bodies. A lower bound for the only parameter used in this extension is set.     

On the elliptic flow for nearly symmetric collisions and nuclear equation of state

We present the results of elliptic flow for the collision of nearly symmetric nuclei (₁₀Ne²⁰+ ₁₃Al²⁷_{10}{\rm Ne}^{20}+\,_{13}{\rm Al}^{27}, ₁₈Ar⁴⁰+ ₂₁Sc⁴⁵_{18}{\rm Ar}^{40}+\,_{21}{\rm Sc}^{45}, ₃₀Zn⁶⁴+ ₂₈Ni⁵⁸_{30}{\rm Zn}^{64}+\,_{28}{\rm Ni}^{58}, ₃₆Kr⁸⁶+ ₄₁Nb⁹³_{36}{\rm Kr}^{86}+\,_{41}{\rm Nb}^{93}) using the quantum molecular dynamics (QMD) model. General features of elliptic flow are investigated with the help of theoretical simulations. The simulations are performed at beam energies between 45 and 105 MeV /nucleon. A significant change can be seen from in-plane to out-of-plane elliptic flow of different fragments with incident energy. A comparison with experimental data is also made. Further, we show that elliptic flow for different fragments follows power-law dependence as given by the function C(A_tot)^tC{(A_{\rm tot})^\tau}.     

On q-Deformed {\mathfrak{gl}_{\ell+1}} -Whittaker Function I

We propose a new explicit form of q-deformed Whittaker functions solving q-deformed ${\mathfrak{gl}_{\ell+1}}A representation of a specialization of a q-deformed class one lattice \mathfrakgl_l+1{\mathfrak{gl}_{\ell+1}}-Whittaker function in terms of cohomology groups of line bundles on the space QM_d(\mathbbP^l){\mathcal{QM}_d(\mathbb{P}^{\ell})} of quasi-maps \mathbbP¹ ? \mathbbP^l{\mathbb{P}^1 \to \mathbb{P}^{\ell}} of degree d is proposed. For ℓ = 1, this provides an interpretation of the non-specialized q-deformed \mathfrakgl₂{\mathfrak{gl}_{2}}-Whittaker function in terms of QM_d(\mathbbP¹){\mathcal{QM}_d(\mathbb{P}^1)}. In particular the (q-version of the) Mellin-Barnes representation of the \mathfrakgl₂{\mathfrak{gl}_2}-Whittaker function is realized as a semi-infinite period map. The explicit form of the period map manifests an important role of q-version of Γ-function as a topological genus in semi-infinite geometry. A relation with the Givental-Lee universal solution (J-function) of q-deformed \mathfrakgl₂{\mathfrak{gl}_2}-Toda chain is also discussed.     

A nonextensive approach to the dynamics of financial observables

We present results about financial market observables, specifically returns and traded volumes. They are obtained within the current nonextensive statistical mechanical framework based on the entropy . More precisely, we present stochastic dynamical mechanisms which mimic probability density functions empirically observed. These mechanisms provide possible interpretations for the emergence of the entropic indices q in the time evolution of the corresponding observables. In addition to this, through multi-fractal analysis of return time series, we verify that the dual relation q_stat+q_sens=2 is numerically satisfied, q_stat and q_sens being associated to the probability density function and to the sensitivity to initial conditions respectively. This type of simple relation, whose understanding remains ellusive, has been empirically verified in various other systems.     

Kiselev黑洞的热力学性质和物质吸积特性

本文考虑带有黑洞视界和宇宙视界的Kiselev时空.研究以黑洞视界和宇宙视界为边界的系统的热力学性质.统一地给出了两个系统的热力学第一定律;在黑洞视界半径远小于宇宙视界半径的情况下,近似地计算了通过宇宙视界和黑洞视界的热能.然后,探讨Kiselev时空的物质吸积特性.在吸积能量密度正比于背景能量密度的条件下给出黑洞的吸积率,讨论了黑洞吸积率与暗能量态方程参数的关系.     

High energy radiation femtochemistry of water molecules: early electron-radical pairs processes

The damages triggered by ionizing radiation on chemical and biological targets depend on the survival probability of radicals produced in clusters of ionization-excitation events. In this paper, we report on femtolysis (FEMTOsecond radioLYSIS) of pure liquid water using an innovative laser produced high-energy, ultra-short electron bunches in the 2.5-15 MeV range and high energy radiation femtochemistry (HERF) measurements. The short-time monitoring of a primary reducing radical, hydrated electron e^-_aq^{-}_{aq}, has been performed in confined ionization spaces (nascent spurs). The calculated yield of hydrated electrons at early time, G(e^-_aq)_ETG({\rm e}^{-}_{aq})_{ET}, is estimated to be 6.5 ± 0.5 (number/100 eV) at t ~ 5 ps after the ultrafast energy deposition. This estimated value is high compare to (i) the available data of previous works that used scavenging techniques; (ii) the predictions of stochastic water radiolysis modelling for which the initial behaviour of hydrated electron is investigated in the framework of a classical diffusion regime of independent pairs. The HERF developments give new insights into the early ubiquitous radical escape probability in nascent aqueous spurs and emphasize the importance of short-lived solvent bridged electron-radical complexes [H₃O^+...{\rm H}_{3}{\rm O}^{+...}  e_aq^-{\rm e}_{aq}^{-} ..OH]_nH2O{\rm OH}]_{n{\rm H}_2{\rm O}} (non-independent pairs). A complete understanding of the G(e^-_aq)_ET{\rm e}^{-}_{aq})_{ET} value needs to account for quantum aspects of 1s-like trapped electron ground state and neoformed prototropic radicals that govern ultra-fast recombination processes within these non-independent pair configurations. Femtolysis data emphasize that within a time-dependent non-diffusion regime, spatio-temporal correlations between hydrated electron and nearest neighbours OH radical or hydrated proton (H₃O⁺{\rm H}_{3}{\rm O}^{+}) would assist ultrafast anisotropic 1D recombination within solvent bridged electron-radical complexes. The emerging HERF domain would provide guidance for understanding of ultrashort-lived sub-structure of tracks and stimulate future semi-quantum simulations on prethermal radical reactions.     

The N = 16 Spherical Shell Closure in 24O

The unbound excited states of the most neutron-rich dripline oxygen isotope, ²⁴O, have been investigated by using the ²⁴O(p,p′)²⁴O^* reaction at the beam energy of 62 MeV/nucleon in inverse kinematics. The first and second unbound excited states of ²⁴O have been observed at ${E_{\rm x}= 4.63_{-0.14}^{+0.30}}$  MeV and ${E_{\rm x}= 5.13_{-0.24}^{+0.19}}$  MeV (preliminary) along with the evidence for another higher lying state at around 7.3 MeV. The quadrupole deformation parameter ${\beta_{2^+}}$ was deduced to be ${0.15_{-0.03}^{+0.08}}$ (preliminary) for the first time. The systematics of the ${\beta_{2^+}}$ and the ${E_{\rm x}(2_1^+)}$ in the Z = 8 isotopes shows the N = 16 spherical shell closure in ²⁴O.     

Parity-violating neutron spin rotation in hydrogen and deuterium

We calculate the (parity-violating) spin-rotation angle of a polarized neutron beam through hydrogen and deuterium targets, using pionless effective field theory up to next-to-leading order. Our result is part of a program to obtain the five leading independent low-energy parameters that characterize hadronic parity violation from few-body observables in one systematic and consistent framework. The two spin-rotation angles provide independent constraints on these parameters. Our result for np spin rotation is $\frac{1} {\rho }\frac{{d\varphi _{PV}^{np} }} {{dl}} = \left[ {4.5 \pm 0.5} \right] rad MeV^{ - \frac{1} {2}} \left( {2g^{\left( {^3 S_1 - ^3 P_1 } \right)} + g^{\left( {^3 S_1 - ^3 P_1 } \right)} } \right) - \left[ {18.5 \pm 1.9} \right] rad MeV^{ - \frac{1} {2}} \left( {g_{\left( {\Delta {\rm I} = 0} \right)}^{\left( {^1 S_0 - ^3 P_0 } \right)} - 2g_{\left( {\Delta {\rm I} = 2} \right)}^{\left( {^1 S_0 - ^3 P_0 } \right)} } \right)$\frac{1} {\rho }\frac{{d\varphi _{PV}^{np} }} {{dl}} = \left[ {4.5 \pm 0.5} \right] rad MeV^{ - \frac{1} {2}} \left( {2g^{\left( {^3 S_1 - ^3 P_1 } \right)} + g^{\left( {^3 S_1 - ^3 P_1 } \right)} } \right) - \left[ {18.5 \pm 1.9} \right] rad MeV^{ - \frac{1} {2}} \left( {g_{\left( {\Delta {\rm I} = 0} \right)}^{\left( {^1 S_0 - ^3 P_0 } \right)} - 2g_{\left( {\Delta {\rm I} = 2} \right)}^{\left( {^1 S_0 - ^3 P_0 } \right)} } \right), while for nd spin rotation we obtain $\frac{1} {\rho }\frac{{d\varphi _{PV}^{nd} }} {{dl}} = \left[ {8.0 \pm 0.8} \right] rad MeV^{ - \frac{1} {2}} g^{\left( {^3 S_1 - ^1 P_1 } \right)} + \left[ {17.0 \pm 1.7} \right] rad MeV^{ - \frac{1} {2}} g^{\left( {^3 S_1 - ^3 P_1 } \right)} + \left[ {2.3 \pm 0.5} \right] rad MeV^{ - \frac{1} {2}} \left( {3g_{\left( {\Delta {\rm I} = 0} \right)}^{\left( {^1 S_0 - ^3 P_0 } \right)} - 2g_{\left( {\Delta {\rm I} = 1} \right)}^{\left( {^1 S_0 - ^3 P_0 } \right)} } \right)$\frac{1} {\rho }\frac{{d\varphi _{PV}^{nd} }} {{dl}} = \left[ {8.0 \pm 0.8} \right] rad MeV^{ - \frac{1} {2}} g^{\left( {^3 S_1 - ^1 P_1 } \right)} + \left[ {17.0 \pm 1.7} \right] rad MeV^{ - \frac{1} {2}} g^{\left( {^3 S_1 - ^3 P_1 } \right)} + \left[ {2.3 \pm 0.5} \right] rad MeV^{ - \frac{1} {2}} \left( {3g_{\left( {\Delta {\rm I} = 0} \right)}^{\left( {^1 S_0 - ^3 P_0 } \right)} - 2g_{\left( {\Delta {\rm I} = 1} \right)}^{\left( {^1 S_0 - ^3 P_0 } \right)} } \right), where the g ^(X-Y), in units of $MeV^{ - \frac{3} {2}}$MeV^{ - \frac{3} {2}}, are the presently unknown parameters in the leading-order parity-violating Lagrangian. Using naıve dimensional analysis to estimate the typical size of the couplings, we expect the signal for standard target densities to be $\left| {\frac{{d\varphi _{PV} }} {{dl}}} \right| \approx \left[ {10^{ - 7} \ldots 10^{ - 6} } \right]\frac{{rad}} {m}$\left| {\frac{{d\varphi _{PV} }} {{dl}}} \right| \approx \left[ {10^{ - 7} \ldots 10^{ - 6} } \right]\frac{{rad}} {m} for both hydrogen and deuterium targets. We find no indication that the nd observable is enhanced compared to the np one. All results are properly renormalized. An estimate of the numerical and systematic uncertainties of our calculations indicates excellent convergence. An appendix contains the relevant partial-wave projectors of the three-nucleon system.     

A study of perfect wetting for Potts and Blume-Capel models with correlation inequalities

The so-called perfect wetting phenomenon is studied for theq-state,d2 Potts model. Using a new correlation inequality, a general inequality is established for the surface tension between ordered phases ( ^a,b ) and the surface tension between an ordered and the disordered phases ( ^a,f ) for any even value ofq. This result implies in particular at the transition point _t where the previous phases coexist forq large. This inequality is connected to perfect wetting at the transition point using thermodynamic considerations. The same kinds of results are derived for the Blume-Capel model.     

Analysis of the ΛQ baryons in the nuclear matter with the QCD sum rules

In this article, we study the Λ c and Λ b baryons in the nuclear matter using the QCD sum rules, and obtain the in-medium masses M\varLambda c*=2.335 GeVM_{\varLambda _{c}}^{*}=2.335~\mathrm{GeV}, M\varLambda b*=5.678 GeVM_{\varLambda _{b}}^{*}=5.678~\mathrm{GeV}, the in-medium vector self-energies \varSigma \varLambda cv=34 MeV\varSigma ^{\varLambda _{c}}_{v}=34~\mathrm{MeV}, \varSigma \varLambda bv=32 MeV\varSigma ^{\varLambda _{b}}_{v}=32~\mathrm {MeV}, and the in-medium pole residues l\varLambda c*=0.021 GeV3\lambda_{\varLambda _{c}}^{*}=0.021~\mathrm{GeV}^{3}, l\varLambda b*=0.026 GeV3\lambda_{\varLambda _{b}}^{*}=0.026~\mathrm{GeV}^{3}. The mass-shifts are M\varLambda c*-M\varLambda c=51 MeVM_{\varLambda _{c}}^{*}-M_{\varLambda _{c}}=51~\mathrm{MeV} and M\varLambda b*-M\varLambda b=60 MeVM_{\varLambda _{b}}^{*}-M_{\varLambda _{b}}=60~\mathrm{MeV}, respectively.     

Fougerite FeII − III oxyhydroxycarbonate in environmental chemistry and nitrate reduction

The identification of the fougerite mineral responsible for the bluish-green shade of gleysols in aquifers as being the Fe^II???III oxyhydroxycarbonate $\text{GR}(\text{CO}_{3}^{2-})^*$ of formula, $[\text{Fe}^{\rm II}_{6x}\text{Fe}^{\rm III}_{6(1 - x)}\text{O}_{12}\text{H}_{2(7-3x)}]^{2+}\bullet[\text{CO}_{3}^{2-}\bullet3\text{H}_{2}\text{O}]^{2-}$ where the ferric molar ratio x = [Fe^III/Fe_total] is restricted to the domain [1/3–2/3] induces to study the reactivity of the synthetic green rust for reducing some major pollutants. The oxidation within the solid compound $\text{GR}(\text{CO}_{3}^{2-})^*$ in the presence of nitrates is followed by miniaturized Mössbauer spectrometer (MIMOS). Ratio x = [Fe^III/Fe_total] increases up to 0.67 where $\text{GR}(\text{CO}_{3}^{2-})^*$ transforms gradually into magnetite. This could well explain the composition variability of fougerite occurrences.     

An expansion of Hartree-Fock and correlation energies,relativistic corrections and the dipole matrix element in the powers of of 1/Z

Feynman diagrammatic technique was used for the calculation of Hartree-Fock and correlation energies, relativistic corrections, dipole matrix element. The whole energy of atomic system was defined as a polen-electron Green function. Breit operator was used for the calculation of relativistic corrections. The Feynman diagrammatic technique was developed for 〈H_B>. Analytical expressions for the contributions from diagrams were received. The calculations were carried out for the terms of such configurations as 1s² 2sⁿ¹ 2pⁿ² (2 ≧n₁≧ 0, 6≧ n₂ ≧ 0). Numerical results are presented for the energies of the terms in the form $$E = E_0 Z^2 + \Delta {\rm E}_2 + \frac{1}{Z}\Delta {\rm E}_3 + \frac{{\alpha ^2 }}{4}(E_0^r + \Delta {\rm E}_1^r Z^3 )$$ and for fine structure of the terms in the form $$\begin{gathered} \left\langle {1s^2 2s^{n_1 } 2p^{n_2 } LSJ|H_B |1s^2 2s^{n_1 \prime } 2p^{n_2 \prime } L\prime S\prime J} \right\rangle = \hfill \\ = ( - 1)^{\alpha + S\prime + J} \left\{ {\begin{array}{*{20}c} {L S J} \\ {S\prime L\prime 1} \\ \end{array} } \right\}\frac{{\alpha ^2 }}{4}(Z - A)^3 [E^{(0)} (Z - B) + \varepsilon _{co} ] + \hfill \\ + ( - 1)^{L + S\prime + J} \left\{ {\begin{array}{*{20}c} {L S J} \\ {S\prime L\prime 2} \\ \end{array} } \right\}\frac{{\alpha ^2 }}{4}(Z - A)^3 \varepsilon _{cc} . \hfill \\ \end{gathered} $$ Dipole matrix elements are necessary for calculations of oscillator strengths and transition probabilities. For dipole matrix elements two members of expansion by 1/Z have been obtained. Numerical results were presented in the form P(a,a′) = a/Z(1+τ/Z).     

Highest Weight Modules Over Quantum Queer Superalgebra {U_q(\mathfrak {q}(n))}

In this paper, we investigate the structure of highest weight modules over the quantum queer superalgebra U_q(\mathfrak q(n)){U_q(\mathfrak {q}(n))}. The key ingredients are the triangular decomposition of U_q(\mathfrak q(n)){U_q(\mathfrak {q}(n))} and the classification of finite dimensional irreducible modules over quantum Clifford superalgebras. The main results we prove are the classical limit theorem and the complete reducibility theorem for U_q(\mathfrak q(n)){U_q(\mathfrak {q}(n))}-modules in the category O_q ^{3 0}{\mathcal {O}_{q}^{\geq 0}}.     

Deformed Algebras from Elliptic sl(N) Algebras

We extend to the sl(N)sl(N) case the results that we previously obtained on the construction of W_q,p{\cal W}_{q,p} algebras from the elliptic algebra A_q,p([^(sl)](2)_c){\cal A}_{q,p}(\widehat{sl}(2)_{c}). The elliptic algebra \elp\elp at the critical level c= m N has an extended center containing trace-like operators t(z). Families of Poisson structures indexed by N(Nу)/2 integers, defining q-deformations of the W_N{\cal W}_{N} algebra, are constructed. The operators t(z) also close an exchange algebra when (-p^\sfrac12)^NM = q^-c-N(-p^\sfrac{1}{2})^{NM} = q^{-c-N} for M ? \ZZM\in\ZZ. It becomes Abelian when in addition p= q^Nh, where h is a non-zero integer. The Poisson structures obtained in these classical limits contain different q-deformed W_N{\cal W}_{N} algebras depending on the parity of h, characterizing the exchange structures at p p q^Nh as new W_q,p(sl(N)){\cal W}_{q,p}(sl(N)) algebras.