Search results for " computational"
showing 10 items of 661 documents
Quantifying the limits of transition state theory in enzymatic catalysis
2017
Significance Transition state theory (TST) is the most popular theory to calculate the rates of enzymatic reactions. However, in some cases TST could fail due to the violation of the nonrecrossing hypothesis at the transition state. In the present work we show that even for one of the most controversial enzymatic reactions—the hydride transfer catalyzed by dihydrofolate reductase—the error associated to TST represents only a minor correction to the reaction rate. Moreover, this error is actually larger for the reaction in solution than in the enzymatic active site. Based on this finding and on previous studies we propose an “enzymatic shielding” hypothesis which encompasses various aspects …
Synthesis, chemical characterization, computational studies and biological activity of organotin(IV) compounds interacting with enzymes involoved in …
2015
Our studies deal with the synthesis, the chemical characterization of organotin(IV) complexes of molecules, as caffeic acid, interacting with enzymes involved in epigenetic regulation.
A contribution to the mathematical modeling of immune-cancer competition
2018
Abstract This paper deals with the modeling of interactions between the immune system and cancer cells, in the framework of the mathematical kinetic theory for active particles. The work deepens a previous paper of Belloquid et al. that assumes spatial homogeneity and discrete values of the activity of cancer and immune cells. A number of simulations are made with the aim to investigate how the state of the various cell populations evolves in time depending on the choice of the free parameters.
Discontinuous Galerkin semi-Lagrangian method for Vlasov-Poisson
2011
We present a discontinuous Galerkin scheme for the numerical approximation of the one-dimensional periodic Vlasov-Poisson equation. The scheme is based on a Galerkin-characteristics method in which the distribution function is projected onto a space of discontinuous functions. We present comparisons with a semi-Lagrangian method to emphasize the good behavior of this scheme when applied to Vlasov-Poisson test cases. Une méthode de Galerkin discontinu est proposée pour l’approximation numérique de l’équation de Vlasov-Poisson 1D. L’approche est basée sur une méthode Galerkin-caractéristiques où la fonction de distribution est projetée sur un espace de fonctions discontinues. En particulier, …
Parallel Computing for the study of the focusing Davey-Stewartson II equation in semiclassical limit
2012
The asymptotic description of the semiclassical limit of nonlinear Schrödinger equations is a major challenge with so far only scattered results in 1 + 1 dimensions. In this limit, solutions to the NLS equations can have zones of rapid modulated oscillations or blow up. We numerically study in this work the Davey-Stewartson system, a 2 + 1 dimensional nonlinear Schrödinger equation with a nonlocal term, by using parallel computing. This leads to the first results on the semiclassical limit for the Davey-Stewartson equations.
A Viscoelastic Model for the Long-Term Deflection of Segmental Prestressed Box Girders
2017
Most of segmental prestressed concrete box girders exhibit excessive multidecade deflections unforeseeable by past and current design codes. To investigate such a behavior, mainly caused by creep and shrinkage phenomena, an effective finite element (FE) formulation is presented in this article. This formulation is developed by invoking the stationarity of an energetic principle for linear viscoelastic problems and relies on the Bazant creep constitutive law. A case study representative of segmental prestressed concrete box girders susceptible to creep is also analyzed in the article, that is, the Colle Isarco viaduct. Its FE model, based on the aforementioned energetic formulation, was succ…
CFD simulation of a membrane distillation module channel
2009
The interest towards the use of membrane distillation (MD) processes for seawater desalination has been rising recently due to the ease of coupling MD with waste and/or solar thermal energy. Notwithstanding the flexibility of the process and its potential for further developments in membrane performances, one of the main drawbacks is the thermal efficiency reduction caused by temperature polarization. Because of such phenomenon, only a small amount of the driving force potentially available for the separation process, i.e. the temperature difference between evaporating and condensing fluids, is actually used for the separation. In order to reduce temperature polarization a study on the effe…
Through-space spin-spin coupling in acetylenic systems. Ab initio and DFT calculations
2003
Abstract: We have investigated, by means of ab initio and DFT calculations, the magnitude of through-space spin-spin couplings ( J CH and J HH ) in CH/π bonded van der Waals dimers involving acetylene, and in a structurally related covalent compound (4-ethynylphenanthrene). Within regions where the interaction is stabilizing J HH couplings are very small (< 0.1 Hz) for all complexes. In the acetylene-methane complex J CH is also very small, whereas in the acetylene-benzene complex and the acetylene dimer it shows a relatively large dependence on the tilt angle from the T-shaped arrangement, for which the smallest values are calculated, to a parallel slipped arrangement where J CH is ca. 0.5…
The Effect of Calcium on the Cohesive Strength and Flexural Properties of Low-Methoxyl Pectin Biopolymers.
2019
Abstract: Pectin binds the mesothelial glycocalyx of visceral organs, suggesting its potential role as a mesothelial sealant. To assess the mechanical properties of pectin films, we compared pectin films with a less than 50% degree of methyl esterification (low-methoxyl pectin, LMP) to films with greater than 50% methyl esterification (high-methoxyl pectin, HMP). LMP and HMP polymers were prepared by step-wise dissolution and high-shear mixing. Both LMP and HMP films demonstrated a comparable clear appearance. Fracture mechanics demonstrated that the LMP films had a lower burst strength than HMP films at a variety of calcium concentrations and hydration states. The water content also influe…
Clarkson-McCarthy inequalities with unitary and isometry orbits
2020
Abstract A refinement of a trace inequality of McCarthy establishing the uniform convexity of the Schatten p-classes for p > 2 is proved: if A , B are two n-by-n matrices, then there exists some pair of n-by-n unitary matrices U , V such that U | A + B 2 | p U ⁎ + V | A − B 2 | p V ⁎ ≤ | A | p + | B | p 2 . A similar statement holds for compact Hilbert space operators. Another improvement of McCarthy's inequality is given via the new operator parallelogramm law, | A + B | 2 ⊕ | A − B | 2 = U 0 ( | A | 2 + | B | 2 ) U 0 ⁎ + V 0 ( | A | 2 + | B | 2 ) V 0 ⁎ for some pair of 2n-by-n isometry matrices U 0 , V 0 .