background: occupational and environmental exposures mostly represent mixtures of genotoxic agents, whereas the specificity of biomarker measurements varies widely. exploration of correlations among biomarkers contributes to the further progress of molecular cancer epidemiology and to the selection of the optimal biomarkers for the investigation of human exposure to carcinogens. the aim of this...

We present a derivation of Boltzmann principle SB = kB lnW based on classical mechanical models of thermodynamics. The argument is based on the heat theorem and can be traced back to the second half of the nineteenth century with the works of Helmholtz and Boltzmann. Despite its simplicity, this argument has remained almost unknown. We present it in a modern, self-contained and accessible form....

Generalized Hamilton system is defined by generalized Poisson bracket, the Poisson bracket is an important binary operation in Hamiltonian mechanics, playing a central role in Hamilton's equations of motion,. In the paper, Combinatorial operator η in 1-form space ( ) P Λ on Poisson manifold P is constructed and sufficient and necessary conditions that the vector field which induced by 1-form is...

Positive discrete series representations of the Lie algebra su(1, 1) and the quantum algebra U q (su(1, 1)) are considered. The diagonalization of a self-adjoint operator (the Hamiltonian) in these representations and in tensor products of such representations is determined , and the generalized eigenvectors are constructed in terms of orthogonal polynomials. Using simple realizations of su(1, ...

We have carried out quantum mechanical (QM) and QM/MM (combined QM and molecular mechanics) calculations, as well as molecular dynamics (MD) simulations to study the binding of a series of six RAPTA (Ru(II)-arene-1,3,5-triaza-7-phosphatricyclo-[3.3.1.1] decane) complexes with different arene substituents to cathepsin B. The recently developed QM/MM-PBSA approach (QM/MM combined with Poisson-Bol...

We develop here a simple quantisation formalism that make use of Lie algebra properties of the Poisson bracket. When the brackets {H,φi} and {φi, φj}, where H is the Hamiltonian and φi are primary and secondary constraints, can be expressed as functions of H and φi themselves, the Poisson bracket defines a Poisson-Lie structure. When this algebra has a finite dimension a system of first order p...

The Molecular Mechanics/Poisson-Boltzmann Surface Area (MM/PBSA) and the Molecular Mechanics/Generalized Born Surface Area (MM/GBSA) methods calculate binding free energies for macromolecules by combining molecular mechanics calculations and continuum solvation models. To systematically evaluate the performance of these methods, we report here an extensive study of 59 ligands interacting with s...