Coupling constants in the direct configuration interaction method

A general algorithm of evaluation of the coefficients of molecular integrals (coupling constants) appearing in the direct configuration interaction method is derived. The configurations are assumed to be spin-adapted antisymmetrized products of orthonormal orbitals. No limitation is imposed either upon the reference state (the number of the singly occupied orbitals may be arbitrary) or upon the excitation multiplicity.     

Nonlinear dynamical behavior of surface electromyographical signals of biceps muscle under two simulated static work postures

The primary objective of this study was to explore nonlinear characteristics, if any, of the surface myoelectrical (EMG) activity of the biceps muscle during simulated maximum voluntary contraction at a reference arm posture (MVCRP), and at an elevated static arm work posture (EAWP) observed on the manufacturing assembly line. The results showed that positive Lyapunov exponents existed for each of the trials in both work postures. The statistical test of significance showed that surface EMG of the biceps brachii was more chaotic under the MVCRP condition as compared to the EWAP condition. Based on the Kaplan-Yorke dimension, it was observed that the recorded two types of time series EMG data were similar in complexity. The study also found a significant difference in fractal dimensions between the two postures. It was concluded that the nonlinear dynamical EMG properties expressed in terms of the Lyapunov exponents, Kaplan-Yorke dimension, and fractal dimensions could be used as sensitive indices for evaluation of the level of muscular efforts under static work conditions.     

Dirichlet forms for diffusion in ℝ<Superscript>2</Superscript> and jumps on fractals: The regularity problem

We define a Dirichlet form ɛ describing diffusion in ℝ ^d and jumps in a fractal Γ ⊂ ℝ ^d . The jump measure J is defined as an image of a jump measure j of a process in a non-Archimedean metric space. As the result the jump intensity depends on the hierarchical structure of Γ rather than the geometric distance in ℝ ^d . For a class of fractals in ℝ² we find a condition on the measure j so that the Dirichlet form ɛ is regular. The condition is given in terms of Hausdorff dimension of Γ.     

Effect of (5'S)-5',8-cyclo-2'-deoxyadenosine on the conformation of di and trinucleotides. A NMR and DFT study

5',8-Purine cyclonucleosides constitute an important class of oxidatively generated tandem lesions whose formation involves initial hydroxyl radical-mediated hydrogen atom abstraction from the 5-hydroxymethyl group of 2-deoxyribose followed by intramolecular cyclization. The present study deals with the synthesis of the 5'S diastereomer of 5',8-cyclo-2'-deoxyadenosine containing di- and tri-oligodeoxynucleotides as an attempt to delineate the conformational changes induced in the DNA fragments by the presence of a rigid modified nucleoside. For this purpose, extensive 1D and 2D NMR measurements that were completed by DFT theoretical calculations were performed. As a striking result, it was found that the covalent bond between C(5') and C(8) in the investigated purine cyclonucleoside induces an unusual West ((0)T(1)) conformation of the furanose ring. Thus it can be postulated that the rigid structure of the tandem lesion would strongly perturb the global geometry of oligonucleotides at the site of the modification and therefore affect the enzymatic activity of DNA polymerases and repair enzymes.     

Density of levels in vibrational spectra of molecules

Density distribution of the discrete spectrum of a Hamiltonian which represents a system of N-coupled oscillators and, hence may describe molecular vibrations in the local mode approximation, is analyzed. The spectral density moments are expressed as linear combinations of products of coefficients which depend on the molecular topology (analogs of the propagation coefficients in the statistical theory of nuclear and atomic spectra) and of one-particle moments describing individual bonds and interactions between them. The dependence of the first three moments of the energy-level density on the structural parameters of the molecule is discussed. Detailed expressions for several special cases are derived. © 1997 John Wiley & Sons, Inc. Int J Quant Chem 63 : 835–842, 1997     

Adaptation of one‐electron basis sets to spatial confinements

A method that generates out of a given orbital basis set its analog appropriate for describing the effects of a spatial confinement is presented. The method is based on the requirement that the one‐particle model spaces for the confined and for the unconfined systems are equivalent in the sense of a criterion derived from the basis‐set‐generating eigenvalue equations. ©1999 John Wiley & Sons, Inc. Int J Quant Chem 73: 341–347, 1999     

When UDG and hAPE1 Meet Cyclopurines. How (5′R) and (5′S) 5′,8-Cyclo-2′-deoxyadenosine and 5′,8-Cyclo-2′-deoxyguanosine Affect UDG and hAPE1 Activity?

Ionizing radiation is a factor that seriously damages cellular mechanisms/macromolecules, e.g., by inducing damage in the human genome, such as 5′,8-cyclo-2′-deoxypurines (cdPus). CdPus may become a component of clustered DNA lesions (CDL), which are notably unfavorable for the base excision repair system (BER). In this study, the influence of 5′S and 5′R diastereomers of 5′,8-cyclo-2′-deoxyadenosine (cdA) and 5′,8-cyclo-2′-deoxyguanosine (cdG) on the uracil-DNA glycosylase (UDG) and human AP site endonuclease 1 (hAPE1) activity has been taken under consideration. Synthetic oligonucleotides containing 2′-deoxyuridine (dU) and cdPu were used as a model of single-stranded CDL. The activity of the UDG and hAPE1 enzymes decreased in the presence of RcdG compared to ScdG. Contrary to the above, ScdA reduced enzyme activity more than RcdA. The presented results show the influence of cdPus lesions located within CDL on the activity of the initial stages of BER dependently on their position toward dU. Numerous studies have shown the biological importance of cdPus (e.g., as a risk of carcinogenesis). Due to that, it is important to understand how to recognize and eliminate this type of DNA damage from the genome.     

Perturbation of the Laplacian supported by null sets,with applications to polymer measures and quantum fields

We discuss hamiltonians in L²(R^d, dx) of the form H = ?Δ + V, with V a potential supported by a zero measure set C. In particular if C is a path of a brownian motion b such that V(x) = ∫₀¹λ(x, ω)δ(x-b(s, ω)) ds, we show that H exists as a nontrivial, self-adjoint, lower bounded perturbation of ?Δ when d ?5. We must choose λ to be an infinitesimal, negative function for d = 4,5, but for d ? 3 any bounded real-valued function λ will do. The connection with Edward's model of polymers as well as with quantum fields of the ?_d⁴-type is also discussed. The proofs use methods of nonstandard analysis.     

Statistical theory of spectra

The rapidly developing field of statistical theory of spectra of many-electron systems is briefly reviewed. In particular, new formal developments, their implementations in studying general properties of the model spaces, and links to the reduction problem are addressed. Applications in molecular and atomic spectroscopy are also discussed. © 1994 John Wiley & Sons, Inc.