Application of automated docking to the binding of naphthalenes to βCD in water: correlation with spectrofluorimetric data

Automated semi-rigid docking has been explored as an alternative approach for the theoretical study of the inclusion complexes with cyclodextrins. To this purpose we have chosen as a model for the binding to βCD some naphthalene derivatives (naphthalene, 2-ethylnaphthalene, 2-acetylnaphthalene, 1-naphthyl acetate, 2-naphthyl acetate and 1-naphthol). For comparison purposes, the binding constants in water and the associated thermodynamic parameters have been obtained under the same experimental conditions by steady-state fluorescence spectroscopy. The calculations of the automated docking regarding the topology of the guest inside the cavity produce a cluster of structures that qualitatively agrees with fluorescence results and literature data. However, the predicted values of the free energy of binding are lower than the experimental ones by ca. −10 kJ mol⁻¹, and very close to the experimental enthalpy of binding deduced from the temperature dependence of the association constants. The differences are ascribed mainly to the assumption of rigidity of the CD into the auto-docking scheme.     

On the Unification of Geometric and Random Structures through Torsion Fields: Brownian Motions,Viscous and Magneto-fluid-dynamics

We present the unification of Riemann–Cartan–Weyl (RCW) space-time geometries and random generalized Brownian motions. These are metric compatible connections (albeit the metric can be trivially euclidean) which have a propagating trace-torsion 1-form, whose metric conjugate describes the average motion interaction term. Thus, the universality of torsion fields is proved through the universality of Brownian motions. We extend this approach to give a random symplectic theory on phase-space. We present as a case study of this approach, the invariant Navier–Stokes equations for viscous fluids, and the kinematic dynamo equation of magnetohydrodynamics. We give analytical random representations for these equations. We discuss briefly the relation between them and the Reynolds approach to turbulence. We discuss the role of the Cartan classical development method and the random extension of it as the method to generate these generalized Brownian motions, as well as the key to construct finite-dimensional almost everywhere smooth approximations of the random representations of these equations, the random symplectic theory, and the random Poincaré–Cartan invariants associated to it. We discuss the role of autoparallels of the RCW connections as providing polygonal smooth almost everywhere realizations of the random representations.     

Cartan–Weyl Dirac and Laplacian Operators,Brownian Motions: The Quantum Potential and Scalar Curvature,Maxwell’s and Dirac-Hestenes Equations,and Supersymmetric Systems

We present the Dirac and Laplacian operators on Clifford bundles over space–time, associated to metric compatible linear connections of Cartan–Weyl, with trace-torsion, Q. In the case of nondegenerate metrics, we obtain a theory of generalized Brownian motions whose drift is the metric conjugate of Q. We give the constitutive equations for Q. We find that it contains Maxwell’s equations, characterized by two potentials, an harmonic one which has a zero field (Bohm-Aharonov potential) and a coexact term that generalizes the Hertz potential of Maxwell’s equations in Minkowski space.We develop the theory of the Hertz potential for a general Riemannian manifold. We study the invariant state for the theory, and determine the decomposition of Q in this state which has an invariant Born measure. In addition to the logarithmic potential derivative term, we have the previous Maxwellian potentials normalized by the invariant density. We characterize the time-evolution irreversibility of the Brownian motions generated by the Cartan–Weyl laplacians, in terms of these normalized Maxwell’s potentials. We prove the equivalence of the sourceless Maxwell equation on Minkowski space, and the Dirac-Hestenes equation for a Dirac-Hestenes spinor field written on Minkowski space provided with a Cartan–Weyl connection. If Q is characterized by the invariant state of the diffusion process generated on Euclidean space, then the Maxwell’s potentials appearing in Q can be seen alternatively as derived from the internal rotational degrees of freedom of the Dirac-Hestenes spinor field, yet the equivalence between Maxwell’s equation and Dirac-Hestenes equations is valid if we have that these potentials have only two components corresponding to the spin-plane. We present Lorentz-invariant diffusion representations for the Cartan–Weyl connections that sustain the equivalence of these equations, and furthermore, the diffusion of differential forms along these Brownian motions. We prove that the construction of the relativistic Brownian motion theory for the flat Minkowski metric, follows from the choices of the degenerate Clifford structure and the Oron and Horwitz relativistic Gaussian, instead of the Euclidean structure and the orthogonal invariant Gaussian. We further indicate the random Poincaré–Cartan invariants of phase-space provided with the canonical symplectic structure. We introduce the energy-form of the exact terms of Q and derive the relativistic quantum potential from the groundstate representation. We derive the field equations corresponding to these exact terms from an average on the invariant state Cartan scalar curvature, and find that the quantum potential can be identified with 1 / 12R(g), where R(g) is the metric scalar curvature. We establish a link between an anisotropic noise tensor and the genesis of a gravitational field in terms of the generalized Brownian motions. Thus, when we have a nontrivial curvature, we can identify the quantum nonlocal correlations with the gravitational field. We discuss the relations of this work with the heat kernel approach in quantum gravity. We finally present for the case of Q restricted to this exact term a supersymmetric system, in the classical sense due to E.Witten, and discuss the possible extensions to include the electromagnetic potential terms of Q     

Natural and Projectively Equivariant Quantizations by means of Cartan Connections

The existence of a natural and projectively equivariant quantization in the sense of Lecomte [20] was proved recently by M. Bordemann [4], using the framework of Thomas–Whitehead connections. We give a new proof of existence using the notion of Cartan projective connections and we obtain an explicit formula in terms of these connections. Our method yields the existence of a projectively equivariant quantization if and only if an -equivariant quantization exists in the flat situation in the sense of [18], thus solving one of the problems left open by M. Bordemann.Mathematics Subject Classification (2000). 53B05, 53B10, 53D50, 53C10     

An interpretation of some Hitchin Hamiltonians in terms of isomonodromic deformation

This paper deals with moduli spaces of framed principal bundles with connections with irregular singularities over a compact Riemann surface. These spaces have been constructed by Boalch by means of an infinite-dimensional symplectic reduction. It is proved that the symplectic structure induced from the Atiyah–Bott form agrees with the one given in terms of hypercohomology. The main results of this paper adapt work of Krichever and of Hurtubise to give an interpretation of some Hitchin Hamiltonians as yielding Hamiltonian vector fields on moduli spaces of irregular connections that arise from differences of isomonodromic flows defined in two different ways. This relies on a realization of open sets in the moduli space of bundles as arising via Hecke modification of a fixed bundle.     

Variational formulation of Chern–Simons theory for arbitrary Lie groups

We show that the Chern–Simons theory for a principal G-bundle P over a three-dimensional manifold, with G an arbitrary Lie group, can be formulated as a variational problem defined by local data on the bundle of connections C(P) of P. By means of the theory of variational problems defined by local data we prove that the Euler–Lagrange operator and the differential of the Poincaré–Cartan form can be intrinsically expressed in terms of the symplectic form and the curvature morphism of C(P). These facts and the theory of the global inverse problem of the Calculus of Variations allow us to prove that there is indeed a global Lagrangian density for these theories. We also prove that every infinitesimal automorphism of P produces in a natural way an infinitesimal symmetry of the variational problem defined by the Chern–Simons theory. We therefore conclude that the algebra of infinitesimal symmetries of these theories is infinite dimensional.     

Characterizations of Complete Sublattices of a Given Complete Lattice

To characterize all complete sublattices of a given complete lattice is an important problem. In this paper we will give three different characterizations of complete sublattices of a complete lattice by using closure operators, kernel operators, and by using Galoisclosed subrelations.The research was supported by a grant of the faculty of Science ChiangMai University Thailand.     

TheL2-metric on the moduli space ofSU(2)-instantons with instanton number 1 over the Euclidean 4-space

TheL ²-metric {ie311-1} on the moduli spaceM ₁(Q) of self-dualSU(2)-connections with instanton number 1 over the Euclidean 4-space is described. It is shown that the Riemannian manifold (M ₁(Q), {ie311-2}) is isometric to R⁺ × R⁴ with the Euclidean metric.Supported by Deutsche Forschungsgemeinschaft, Sonderforschungsbereich 288     

Integrability for peaffian constrained systems: A geometrical theory

There exists an Ehresmann connection on the fibred constrained sub-manifold defined by Pfaffian differential constraints. It is proved that curvature of the connection is closely related to the d-σ commutation relation in the classical nonholonomic mechanics. It is also proved that conditions of complete integrability for Pfaffian systems in Frobenius sense are equivalent to the three requirements upon the conditional variations in the classical calculus of variations: (1) the variations belong to the constrained manifold, (2) variational operators commute with differential operators, (3) variations satisfy the Chetaev's conditions. Thus this theory verifies the conjecture or experience of researchers of mechanics on the integrability conditions in terms of variation calculus. The project supported by the National Natural Science Foundation of China     

A nonperturbative form of the spectral action principle in noncommutative geometry

Using the formalism of superconnections, we show the existence of a bosonic action functional for the standard K-cycle in noncommutative geometry, giving rise, through the spectral action principle, only to the Einstein gravity and Standard Model Yang-Mills-Higgs terms.