Search results for "computational"
showing 10 items of 5884 documents
Genomic and Proteomic Analysis of Wine Yeasts
2011
Publisher Summary Saccharomyces cerevisiae is the main microorganism involved in wine fermentation. It has been used as a model organism in molecular biology for many years and is the only wine yeast species for which abundant genomic and proteomic information is available. Most of the techniques currently used in functional genomics and proteomics were initially developed in this yeast. The fact that S. cerevisiae was the first microorganism to be widely used in the development of genome technology allowed other phylogenetically related yeasts to be analyzed subsequently in global sequencing projects, and the use of comparative genomics has since led to important conclusions regarding gene…
Games and Bisimulations for Intuitionistic First-Order Kripke Models
2021
The aim of this paper is to introduce the notion of a game for intuitionisticfirst-order Kripke models. We also establish links between notions presented here and thenotions of logical equivalence and bounded bisimulation for intuitionistic first-order Kripkemodels, and the Ehrenfeucht–Fra ̈ıss ́e game for classical first-order structures.
Richard von Mises’ work for ZAMM until his emigration in 1933 and glimpses of the later history of ZAMM
2020
Multi-Resolution error analysis of predicted absorption coefficients. Method and application to the infrared spectrum of methane at high temperature.
2010
La version V2 inclut les modifications proposées par les reviewers.; International audience; A general method for the estimation of the confidence interval of molecular absorption coefficients is presented. Statistical numerical experiments are implemented to quantify the propagation of errors from line parameters to absorption coefficients or cross-sections as a function of the resolution. The method uses line parameter predictions (position and intensity) with estimated uncertainties derived from global polyad models. This work is especially intended to provide expert information for applications requiring theoretical predictions for which the present state of the art of line by line high…
Towards Stable Radial Basis Function Methods for Linear Advection Problems
2021
In this work, we investigate (energy) stability of global radial basis function (RBF) methods for linear advection problems. Classically, boundary conditions (BC) are enforced strongly in RBF methods. By now it is well-known that this can lead to stability problems, however. Here, we follow a different path and propose two novel RBF approaches which are based on a weak enforcement of BCs. By using the concept of flux reconstruction and simultaneous approximation terms (SATs), respectively, we are able to prove that both new RBF schemes are strongly (energy) stable. Numerical results in one and two spatial dimensions for both scalar equations and systems are presented, supporting our theoret…
An atlas- and data-driven approach to initializing reaction-diffusion systems in computer cardiac electrophysiology
2016
The cardiac electrophysiology (EP) problem is governed by a nonlinear anisotropic reaction-diffusion system with a very rapidly varying reaction term associated with the transmembrane cell current. The nonlinearity associated with the cell models requires a stabilization process before any simulation is performed. More importantly, when used in a 3-dimensional (3D) anatomy, it is not sufficient to perform this stabilization on the basis of isolated cells only, since the coupling of the different cells through the tissue greatly modulates the dynamics of the system. Therefore, stabilization of the system must be performed on the entire 3D model. This work develops a novel procedure for the i…
Membrane Deformation and Its Effects on Flow and Mass Transfer in the Electromembrane Processes
2019
In the membrane processes, a trans-membrane pressure (TMP) may arise due to design features or operating conditions. In most applications, stacks for electrodialysis (ED) or reverse electrodialysis (RED) operate at low TMP (<
Analytic evaluation of Raman intensities in coupled-cluster theory
2007
We present the first implementation for the analytic calculation of polarizability derivatives using coupled-cluster theory. These derivatives are related to the intensity of bands seen in Raman spectroscopy, and are therefore important quantities that can also be measured experimentally. The required theory of analytic third derivatives is discussed and also connected to response theory to allow the calculation of frequency-dependent quantities. This work includes the use of a string-based general coupled-cluster/configuration-interaction program which makes the calculation of Raman intensities for arbitrary coupled-cluster or configuration-interaction methods up to the full configuration-…
Solvent structure and dynamics: How relevant to molecular and quantum pharmacology?
1989
A close scrutiny of the relationship between geometric constraints and motion in a system of water molecules allows the prediction of a role of solvent dynamics in the solvent-mediated interaction between two solutes and between different parts of one solute. The predicted mechanism is cooperative, and its operation is widely supported by experiments (not only by our group) in which solvent dynamics were modulated by isotopic or cosolvent perturbations. More recent experimental work by our group and simulation work of MCY water by Fornili et al, strengthens this evidence and visualizes how an immobilized water molecule can “seed” or “pin” a high-connectivity patch of H bonds. Involvement of…
Application of small angle neutron scattering to micellar fluids
1990
Abstract In this paper we present a short overview of the application of small angle neutron scattering (SANS) to micellar fluids. In the first part of the paper a general expression of the scattering equation is derived, with particular emphasis on the approximations involved and on their practical consequences. In the second part of the paper we present six selected test cases (such as mono- and polydisperse fluids, critical fluids, shapes other than spherical, etc.) taken from our own work, to demonstrate the kind of analysis performed in each case to extract the information from SANS data.