A computational method for estimating the relative binding free energies of enzyme-substrate complexes is described that combines electrostatic and solvation models and X-ray crystallographic data. The polar contribution is evaluated by the Poisson-Boltzman equation. The nonpolar contribution is evaluated by solvent transfer data and surface area calculations. This algorithm was used to calcula...

Consider a Markov chain {X n } n≥0 with an ergodic probability measure π. Let Ψ a function on the state space of the chain, with α-tails with respect to π, α ∈ (0, 2). We find sufficient conditions on the probability transition to prove convergence in law of N 1/α N n Ψ(X n) to a α-stable law. A " martingale approximation " approach and " coupling " approach give two different sets of condition...

Consider a Markov chain {X n } n≥0 with an ergodic probability measure π. Let Ψ be a function on the state space of the chain, with α-tails with respect to π, α ∈ (0, 2). We find sufficient conditions on the probability transition to prove convergence in law of N 1/α N n Ψ(X n) to an α-stable law. A " martingale approximation " approach and " coupling " approach give two different sets of condi...

Different dynamics, described by kinetic equation and clipping method is shown as well as a role of approximate resonances in wave turbulence theory. Applications of clipping method are sketched for gravity-capillary and drift waves. Brief discussion of possible transition from continuous spectrum (= kinetic equation) to discrete spectrum (= clipping) is given at the end. 1 Introductory remarks...

The roots of the theory of nonlinear dispersive waves date back to hydrodynamics of the 19th century. It was observed, both experimentally and theoretically, that, under certain circumstances, the dissipative effects in nonlinear waves become less important then the dispersive ones. In this way, balance between nonlinearity and dispersion gives rise to formation of stable patterns (solitons, cn...

The purpose of this study was to select a polymer for a simulated gastric media (simHGF) to obtain rheological properties similar to that of aspirated human gastric fluid (aspHGF). Rheological characterization showed that addition of 0.2% (w/v) MC 20.000 mPa·s to simHGF provided a simulated media with rheological properties similar to that of aspHGF. INTRODUCTION Many efforts have been made tow...

in this work, the (100) surface of au and pts face centered cubic lattice, has been simulated in monte-carlo method, using a 486-dx2 computer. the potential equation that was used for the interaction among atoms in the metal surfaces is called sutton and chen potential. this potential is introduced for the interaction of floating nuclei in the electron sea, and attractive term is a many body po...

This paper reviews the models for the fluid flow in micro/nano channels developed previously. These models include the full MDS (molecular dynamics simulation) model, the quasi-continuum model, the modified Navier-Stokes equation model, the dissipative particle dynamics method, the lattice Boltzman method, the multiscale hybrid model and the flow factor approach model. It was pointed out that m...