By the virtual screening method we have screened out Dihydrochalcone as a top-lead for the Alzheimer's disease using the database of about 32364 natural compounds. The binding affinity of this ligand to amyloid beta (Aβ) fibril has been thoroughly studied by computer simulation and experiment. Using the Thioflavin T (ThT) assay we have obtained the inhibition constant IC50 μM. This result is in...

electrostatic potential as well as the local volume charge density are computed for a macromolecule by solving the poisson-boltzmann equation (pbe) using the finite element method (fem). as a verification, our numerical results for a one dimensional pbe, which corresponds to an infinite-length macromolecule, are compared with the existing analytical solution and good agreement is found. as a ma...

in the present study an alternative model allows the extension of the debye-hückel theory (dht) considering time dependence explicitly. from the electro-quasistatic approach (eqs) done in earlier studies time dependent potentials are suitable to describe several phenomena especially conducting media as well as the behaviour of charged particles in arbitrary solutions acting as electrolytes.this...

Abstract We study the statistical mechanics for quantum scalar fields under the multiparameter rotating black hole spacetime in arbitrary D dimensions. The method of analysis is general in the sense that the metric does not depend on the explicit black hole solutions. The generalized Stefan-Boltzmann’s law for the scalar field is derived by considering the allowed energy region properly. Then t...

We use the functional integral technique of Edwards and Lenard [1] to solve the statistical mechanics of a one dimensional Coulomb gas with boundary interactions leading to surface charging. The theory examined is a one dimensional model for a soap film. Finite size effects and the phenomenon of charge regulation are studied. We also discuss the pressure of disjunction for such a film. Even in ...

Hamiltonian Lie-Poisson structures of the three-wave equations associated with the Lie algebras 5u(3) and 5u(2, 1) are derived and shown to be compatible. Poisson reduction is performed using the method of invariants and geometric phases associated with the reconstruction are calculated. These results can be applied to applications of nonlinear-waves in, for instance, nonlinear optics. Some of ...

Computation of the solvation free energy for chemical and biological processes has long been of significant interest. The key challenges to effective solvation modeling center on the choice of potential function and configurational sampling. Herein, an energy sampling approach termed the “Movable Type” (MT) method, and a statistical energy function for solvation modeling, “Knowledge-based and E...

A theory is presented which allows us to accurately calculate the density profile of monovalent and multivalent counterions in suspensions of polarizable colloids or nanoparticles. In the case of monovalent ions, we derive a weak-coupling theory that explicitly accounts for the ion-image interaction, leading to a modified Poisson-Boltzmann equation. For suspensions with multivalent counterions,...

1. Poisson schemes 1 2. Hamiltonian reduction in the symplectic case 6 3. Deformations and quantizations of Poisson schemes 9 4. Symplectic singularities 13 5. Symplectic resolutions 18 6. Poisson deformations. 19 7. Purity 22 8. Tilting generators 25 9. Algebraic cycles and cohomological purity 28 10. Appendix 1: On rational singularities 31 11. Appendix 2: Reminder on GIT and stability 33 12....

Dendrimers and hyperbranched polymers represent a novel class of structurally controlled macromolecules derived from a branches-upon-branches structural motif. The synthetic procedures developed for dendrimer preparation permit nearly complete control over the critical molecular design parameters, such as size, shape, surface/interior chemistry, flexibility, and topology. Dendrimers are well-de...