Development of the force field parameters for phosphoimidazole and phosphohistidine

Phosphorylation of histidine-containing proteins is a key step in the mechanism of many phosphate transfer enzymes (kinases, phosphatases) and is the first stage in a wide variety of signal transduction cascades in bacteria, yeast, higher plants, and mammals. Studies of structural and dynamical aspects of such enzymes in the phosphorylated intermediate states are important for understanding the intimate molecular mechanisms of their functioning. Such information may be obtained via molecular dynamics and/or docking simulations, but in this case appropriate force field parameters for phosphohistidine should be explicitly defined. In the present article we describe development of the GROMOS96 force field parameters for phosphoimidazole molecule--a realistic model of the phosphohistidine side chain. The parameterization is based on the results of ab initio quantum chemical calculations with subsequent refinement and testing using molecular mechanics and molecular dynamics simulations. The set of force constants and equilibrium geometry is employed to derive force field for the phosphohistidine moiety. Resulting parameters and topology are incorporated into the molecular modeling package GROMACS and used in molecular dynamics simulations of a phosphohistidine-containing protein in explicit solvent.     

Thermodynamic Equilibrium in the System of Chaotic Quantized Vortices in a Weakly Imperfect Bose Gas

In the example of a weakly imperfect Bose gas, we discuss the mechanism of establishing thermodynamic equilibrium for a chaotic set of quantum vortex filaments. We assume that the dynamics of the Bose condensate is described by the Gross–Pitaevsky equation with an additional noise satisfying the fluctuation–dissipation theorem. In considering a vortex filament as the intersection line of surfaces on which the real and imaginary parts of the order parameter (x,t) vanish, we obtain an equation of the Langevin type for elements of the vortex filament with an appropriately transformed random force. The Fokker–Planck equation for the probability density has a solution given by the Gibbs distribution at the temperature of the Bose condensate. In other words, when the Bose condensate is in thermal equilibrium and no other random actions exist, the system of vortices is also in thermal equilibrium.     

Bell's Inequality for Two-Particle Mixed Spin States

We derive the Bell–Clauser–Horne–Shimony–Holt inequalities for two-particle mixed spin states both in the conventional quantum mechanics and in the hidden-variables theory. We consider two cases for the vectors , and specifying the axes onto which the particle spins of a correlated pair are projected. In the first case, all four vectors lie in the same plane, and in the second case, they are oriented arbitrarily. We compare the obtained inequalities and show that the difference between the predictions of the two theories is less for mixed states than for pure states. We find that the inequalities obtained in quantum mechanics and the hidden-variables theory coincide for some special states, in particular, for the mixed states formed by pure factorable states. We discuss the points of similarity and difference between the uncertainty relations and Bell's inequalities. We list all the states for which the right-hand side of the Bell–Clauser–Horne–Shimony–Holt inequality is identically equal to zero.     

Boundaries of varieties in projective manifolds

We give a characterization of the boundaries of holomorphic chains in complex projective space. This extends previous work of the authors and complements results of Dolbeault and Henkin.     

Free Wreath Product by the Quantum Permutation Group

Let A be a compact quantum group, let nN ^* and let A _aut(X _n ) be the quantum permutation group on n letters. A free wreath product construction A*_w A _aut(X _n ) is introduced. This construction provides new examples of quantum groups, and is useful to describe the quantum automorphism group of the n-times disjoint union of a finite connected graph.     

On a Theorem of Høegh-Krohn

A theorem proved by R. Høegh-Krohn in Comm. Math. Phys. 38(1974), 195–224, which yields a possibility to define states of systems of quantum particles by their values on the products , where \mathfraka _t , t are time automorphisms and F _j are multiplication operators, is generalized and extended. In particular, it is shown that the algebras generated by such products with F _j taken from the families of multiplication operators satisfying certain conditions are dense in the algebras of observables in the -weak topology, in which normal states are continuous. This result was obtained for the systems with two types of kinetic energy: the usual one expressed by means of the Laplacian; the relativistic kinetic energy defined by a pseudo-differential operator.     

35MeV/u36Ar+124Sn反应中类弹产物的同位素分布特性

测量了35MeV/u³⁶Ar+¹²⁴Sn反应中5.3°处类弹产物的同位素分布,观察到随着出射动能的增加,产物的平均中质比逐渐减小而接近弹核的平均中质比.同位旋相关的量子分子动力学计算表明,随着反应时间的增加,类弹产物的平均出射动能逐渐减小而平均N/Z值则逐渐增大.另外,碰撞参数也影响类弹产物的同位素组成:随着碰撞参数的减小,类弹产物的平均N/Z值减小.     

Examples of Twisted Cyclic Cocycles from Covariant Differential Calculi

For two covariant differential *-calculi, the twisted cyclic cocycle associated with the volume form is represented in terms of commutators for some self-adjoint operator and some *-representation of the underlying *-algebra.     

Equations in Dual Variables for Whittaker Functions

It is known that the Whittaker functions w(q) associated with the group GL(N) are eigenfunctions of the Hamiltonians of the open Toda chain, hence satisfy a set of differential equations in the Toda variables q _i . Using the expression of the q _i for the closed Toda chain in terms of Sklyanin variables _i , and the known relations between the open and the closed Toda chains, we show that Whittaker functions also satisfy a set of new difference equations in _i .     

Quantum Spectrum of Some Anharmonic Central Potentials: Wave Functions Ansatz

Based on the ansatz to the wave functions, the quasi-exact solutions of the 2D Schrödinger equation with some anharmonic potentials are reviewed and analyzed if admitting restrictions on the parameters of the potential and the angular momentum m. These potentials are taken as the screened Coulomb potential V(r)=a/r+b/(r+), the singular one-fraction power one V(r)=ar ^–1/2+br ^–3/2 and the singular two-fraction one V(r)=ar ^2/3+br ^–2/3+cr ^–4/3. The latter one is found that the hidden symmetry exists if substituting r–ir. It will reverse the signs of E and c of quantum system, leaving the remaining parameters invariant.