Search results for "QM"

Explicit Solvation Matters: Performance of QM/MM Solvation Models in Nucleophilic Addition

2018

Nucleophilic addition onto a carbonyl moiety is strongly affected by solvent, and correctly simulating this solvent effect is often beyond the capability of single-scale quantum mechanical (QM) models. This work explores multiscale approaches for the description of the reversible and highly solvent-sensitive nucleophilic N|···C=O bond formation in an Me2N–(CH2)3–CH=O molecule. In the first stage of this work, we rigorously compare and test four recent quantum mechanical/molecular mechanical (QM/MM) explicit solvation models, employing a QM description of water molecules in spherical regions around both the oxygen and the nitrogen atom of the solute. The accuracy of the models is benchmarked…

Real-time 3D TUG test movement analysis for balance assessment using Microsoft Kinect

2014

International audience

Analyse cinématique des caractéristiques de planifications motrices chez les personnes âgées fragiles

2015

International audience

Insights into genome plasticity of the wine-making bacterium Oenococcus oeni strain ATCC BAA-1163 by decryption of its whole genome.

2008

International audience; Studying genomes of O. oeni strains having opposite oenological aptitudes is important for understanding why this lactic acid bacterium involved in malolactic fermentation is so well adapted to wine. Here, the genome of a strain ATCC BAA-1163, is described and compared with the recently reported genome of the better wine-adapted strain PSU-1. The BAA-1163 genome (8X) was obtained by shotgun sequencing and Phrap assembling. Compact and 62% AT-rich, it consists of a circular 1,792,103-bp chromosome and a 3,948-bp plasmid. It was analysed through a CAAT-Box annotation platform and manually inspected. A total of 51 RNA genes were detected, including two rRNA operons (the…

Numerical models contribute to expand the sweet taste chemical space

2021

Optimisation et implémentation de méthodes bio-inspirées d'extraction de caractéristiques pour la reconnaissance d'objets visuels

2016

Industry has growing needs for so-called “intelligent systems”, capable of not only ac-quire data, but also to analyse it and to make decisions accordingly. Such systems areparticularly useful for video-surveillance, in which case alarms must be raised in case ofan intrusion. For cost saving and power consumption reasons, it is better to perform thatprocess as close to the sensor as possible. To address that issue, a promising approach isto use bio-inspired frameworks, which consist in applying computational biology modelsto industrial applications. The work carried out during that thesis consisted in select-ing bio-inspired feature extraction frameworks, and to optimize them with the aim t…

Whole mirror duplication-random loss model and pattern avoiding permutations

2010

International audience; In this paper we study the problem of the whole mirror duplication-random loss model in terms of pattern avoiding permutations. We prove that the class of permutations obtained with this model after a given number p of duplications of the identity is the class of permutations avoiding the alternating permutations of length p2+1. We also compute the number of duplications necessary and sufficient to obtain any permutation of length n. We provide two efficient algorithms to reconstitute a possible scenario of whole mirror duplications from identity to any permutation of length n. One of them uses the well-known binary reflected Gray code (Gray, 1953). Other relative mo…

Approche préventive de la qualité des données d'importation dans le contexte de la protéomique clinique

2011

International audience; Dans le domaine biomédical, la protéomique est confrontée à des sources de données de plus en plus nombreuses et à des volumes de données très importants du fait de la multiplication des technologies dites à haut débit. L'hétérogénéité de la provenance des données implique de fait une hétérogénéité dans la représentation et le contenu de ces données. Les données peuvent aussi se révéler incorrectes ce qui engendre des erreurs sur les conclusions des expériences protéomiques. Notre approche a pour objectif de garantir la qualité initiale des données lors de leur importation dans un système d'information dédié à la protéomique. Elle est basée sur le couplage entre des …

Hybrid QoS Based Routing for IEEE 802.16j Mesh Infrastructure

2014

Acceptance rate: 29%; International audience; With the growth of wireless networks, Wireless Mesh Network (WMN) has appeared as an emerging key solution for broadband Internet access with a low-cost deployment. Moreover, providing QoS guarantees for real-time and streaming applications such as VoIP (Voice over IP) and VoD (Video on Demand) is a challenging issue in such environment. In this paper, we propose a hybrid wireless mesh architecture to provide mesh clients with Internet access while guaranteeing QoS. It is formed by an IEEE 802.16j based infrastructure and several IEEE 802.11s based client domains. A lustering algorithm is developed to enhance scalability issues within the mesh i…

HQMR: Hybrid QoS based Routing Protocol for Wireless Mesh Environment

2015

International audience; Wireless Mesh Networks (WMNs) have been attracting more and more interest from both academic and industrial environments for their seamless broadband connectivity to Internet networks. Besides, providing QoS guarantees for real-time and streaming applications such as Voice over IP (VoIP) and Video on Demand (VoD) is a challenging issue in such environment. Thus, we propose a novel QoS based routing protocol for wireless mesh infrastructure, called Hybrid QoS Mesh Routing (HQMR). Moreover, a clustering algorithm is developed to enhance scalability issues within the mesh infrastructure. HQMR is composed of two routing sub-protocols: a reactive routing protocol for intr…