Éditeur(s) : HAL CCSD
Résumé : International audience
The Duffy Antigen/Receptor for Chemokine (DARC) is a seven segment transmembrane protein. It was firstly discovered as a blood group antigen and was the first specific gene locus assigned to a specific autosome in man. It became more famous as an erythrocyte receptor for malaria parasites (Plasmodium vivax and Plasmodium knowlesi), and finally for chemokines. DARC is an unorthodox chemokine receptor as (i) it binds chemokines of both CC and CXC classes and (ii) it lacks the Asp-Arg-Tyr consensus motif in its second cytoplasmic loop hence cannot couple to G proteins and activate their signaling pathways. DARC had also been associated to cancer progression, numerous inflammatory diseases, and possibly to AIDS. In this review, we will summarize important biological data on DARC. Then we shall focus on recent development of the elaboration and analyzes of structural models of DARC. We underline the difficulty to propose pertinent structural models of transmembrane protein using comparative modeling process, and other dedicated approaches as the Protein Blocks. The chosen structural models encompass most of the biochemical data known to date. Finally, we present recent development of protein - protein docking between DARC structural models and CXCL-8 structures. We propose a hierarchal search based on separated rigid and flexible docking.
Infectious disorders drug targets

Droits : info:eu-repo/semantics/OpenAccess
inserm-00366309
http://www.hal.inserm.fr/inserm-00366309
http://www.hal.inserm.fr/inserm-00366309/document
http://www.hal.inserm.fr/inserm-00366309/file/de_Brevern_Autin_Bertrand_Colin_Etchebest.pdf
http://www.hal.inserm.fr/inserm-00366309/file/inserm-00366309_edited.pdf

Éditeur(s) : HAL CCSD Elsevier
Résumé : The Duffy antigen/receptor for chemokine (DARC) is an erythrocyte receptor for malaria parasites (Plasmodium vivax and Plasmodium knowlesi) and for chemokines. In contrast to other chemokine receptors, DARC is a promiscuous receptor that binds chemokines of both CC and CXC classes. The four extracellular domains (ECDs) of DARC are essential for its interaction with chemokines, whilst the first (ECD1) is sufficient for the interaction with malaria erythrocyte-binding protein. In this study, we elaborate and analyze structural models of the DARC. The construction of the 3D models is based on a comparative modeling process and on the use of many procedures to predict transmembrane segments and to detect far homologous proteins with known structures. Threading, ab initio, secondary structure and Protein Blocks approaches are used to build a very large number of models. The conformational exploration of the ECDs is performed with simulated annealing. The second and fourth ECDs are strongly constrained. On the contrary, the ECD1 is highly flexible, but seems composed of three consecutive regions: a small beta-sheet, a linker region and a structured loop. The chosen structural models encompass most of the biochemical features and reflect the known experimental data. They may be used to analyze functional interaction properties.
ISSN: 0006-3002

inserm-00143373
http://www.hal.inserm.fr/inserm-00143373
http://www.hal.inserm.fr/inserm-00143373/document
http://www.hal.inserm.fr/inserm-00143373/file/de_Brevern_BBA_2005.pdf
DOI : 10.1016/j.bbagen.2005.05.016

Éditeur(s) : HAL CCSD Springer Verlag (Germany) Springer Verlag
Résumé : Direct numerical simulations of flow through two millimeter-scale rock samples of limestone and sandstone are performed using three diverse fluid dynamic simulators. The resulting steady-state velocity fields are compared in terms of the associated empirical probability density functions (PDFs) and key statistics of the velocity fields. The pore space geometry of each sample is imaged at 5.06−μm voxel size resolution using X-ray microtomography. The samples offer contrasting characteristics in terms of total connected porosity (about 0.31 for the limestone and 0.07 for the sandstone) and are typical of several applications in hydrogeology and petroleum engineering. The three-dimensional fluid velocity fields within the explicit pore spaces are simulated using ANSYS® FLUENT® ANSYS Inc. (2009), EULAG Prusa et al. (Comput. Fluids 37, 1193–1207 2008), and SSTOKES Sarkar et al. (2002). These computational approaches are highly disperse in terms of algorithmic complexity, differ in terms of their governing equations, the adopted numerical methodologies, the enforcement of internal no-slip boundary conditions at the fluid-solid interface, and the computational mesh structure. As metrics of comparison to probe in a statistical sense the internal similarities/differences across sample populations of velocities obtained through the computational systems, we consider (i) integral quantities, such as the Darcy flux and (ii) main statistical moments of local velocity distributions including local correlations between velocity fields. Comparison of simulation results indicates that mutually consistent estimates of the state of flow are obtained in the analyzed samples of natural pore spaces despite the considerable differences associated with the three computational approaches. We note that in the higher porosity limestone sample, the structures of the velocity fields obtained using ANSYS FLUENT and EULAG are more alike than either compared against the results obtained using SSTOKES. In the low-porosity sample, the structures of the velocity fields obtained by EULAG and SSTOKES are more similar than either is to the fields obtained using ANSYS FLUENT. With respect to macroscopic quantities, ANSYS FLUENT and SSTOKES provide similar results in terms of the average vertical velocity for both of the complex microscale geometries considered, while EULAG tends to render the largest velocity values. The influence of the pore space structure on fluid velocity field characteristics is also discussed.
ISSN: 1420-0597

hal-01174152
https://hal.archives-ouvertes.fr/hal-01174152
DOI : 10.1007/s10596-015-9486-7

Éditeur(s) : HAL CCSD
Résumé : Avec la centrale de Bouillante, la Guadeloupe possède le seul site français de géothermie haute énergie conventionnelle. Le principe de fonctionnement est simple : des forages de production artésiens permettent la remontée naturelle d'une saumure à haute température. En surface la baisse de pression entraîne la vaporisation du fluide produit. Vapeur et eau sont ensuite séparées. La vapeur qui emmagasine une partie du contenu énergétique du fluide est turbinée .pour la production d'électricité. L'eau chaude n'est pas exploitée. Une partie est rejetée à la mer après refroidissement, l'autre est réinjectée dans le réservoir. Le réservoir est un milieu perméable (roches fracturées) rempli d'une saumure dont les conditions de température et pression sont très variables. La présence de fumerolles en surface atteste que certaines zones sont diphasiques sur le pourtour du champ, aux conditions atmosphériques. Lorsque l'on considère la source de chaleur du système hydrothermal, on doit prendre en compte des gammes de température et pressions pouvant aller jusqu'à 1000°C et une centaine de MPa avec un fluide potentiellement supercritique. Le problème est défini par les équations de conservation de la masse et de l'énergie, par la loi de Darcy et par les lois d'état obtenues à partir d'une implémentation libre des tables d'état IAPWS-IF97 (Freesteam). On rajoutera ultérieurement une loi de conservation du sel et les tables thermodynamiques associées pour modéliser le comportement de la saumure exploitée à Bouillante. On a choisi comme variables principales la pression et l'enthalpie pour des raisons de stabilité par rapport aux lois d'états. Les équations étant essentiellement hyperboliques on a retenu des schémas volumes finis pour la discrétisation. À ce jour nous testons différentes méthodes dans le but de comprendre le comportement des équations dans le cadre de la mise en place du champ géothermal à l'échelle géologique (" état naturel " du champ).
19ème Conférence Géologique de la Caraïbe
Le Gosier, Guadeloupe, France

hal-00609480
https://hal-brgm.archives-ouvertes.fr/hal-00609480

Éditeur(s) : HAL CCSD Springer Verlag
Résumé : International audience
The upward oil migration in a transparent and rough fracture containing a liquid of higher density is studied experimentally using a light transmission technique. The aperture heterogeneity is also measured by light transmission. The injection of oil in a fracture containing a heavier fluid produces a gravitational fingering instability. Depending on the injection velocity (capillary number, Ca) and the density difference between the two fluids (Bond number, Bo), different patterns are observed during the oil displacements. The width of the finger and its velocity are measured as a function of Bo and Ca. A stability analysis of the interface, based on a generalised Darcy equation in a two-dimensional fracture, allows an accurate description of the experimental results. The order of magnitude of the finger width and its velocity are in good agreement with the calculations, with small disparities due to various unknown fluid flow parameters: capillary pressure, finger thickness in the gap of the fracture, finger tortuosity and oil velocity field into the finger. The theoretical approach allows constructing a (Ca, Bo) phase diagram of stability of the interface.
ISSN: 0169-3913

hal-00429329
https://hal.archives-ouvertes.fr/hal-00429329
DOI : 10.1007/s11242-009-9340-2

Éditeur(s) : HAL CCSD
Résumé : International audience
The purpose of our study is to model a geothermal reservoir. When geothermal reservoir are assumed to be composed of pure water, the transfer of mass and energy is classically described by two balance equations: mass balance equation and the energy balance equation. In addition to those equations, fluid velocity ist classically given by the Darcy law while thermodynamic properties, inferred from theoretical or empirical equations of state, are used to close the mathematical system. Once this system is closed, there exist different solutions. The first one is to solve for pressure and temperature with a variable switch to saturation in the two-phase region (e.g. TOUGH2). The second one is to solve for pressure and enthalpy to increase stability of phase transition between single and two-phase states (e.g. Hydrotherm). We adopted the second option and chose te use a splitting method to get rid of the complexity of coupling equations and a finite volume method for the spatial discretization. Selecting object-oriented languages, we developed a multi-language framework, combining Python, Fortran and a C++ implementation of IAPWS (from the freesteam project) including the supercritical equations, in porous media velocity is given by Darcy law and to close the system physical properties are determined by the IAPWS-IF97 thermodynamic formulation. We resolve the equations in pressure and enthalpy instead of pressure and temperature in order to increase stability and to handle easier the passage from a single-phase to a two-phase system. We solve the system by using a splitting method - to get rid of the complexity of coupling equations - and a finite volume method. We offer some freedom to users thanks to the implementation of several methods like explicit or implicit Euler, Runge-Kutta or BDF2 for time solvers or GMRES and BICGSTAB for the linear solver. We can handle several boundary conditions like no-flow - describing a boundary which can not exchange matter with the exterior - or like a mixed-therm condition - a Dirichlet condition to the pressure and a Dirichlet or an outflow condition to the temperature in order to describe a recharge or a discharge zone - ... We're developing a multi-language framework, combining Python, Fortran and the C++ implementation of IAPWS (from the freesteam project). All these languages are object-oriented. We've applied this simulation model to the dogger in Paris, France, to several one-dimensional systems and a two-dimensional one made by Coumou with the CSMP++ platform. The dogger is a reservoir exploited to produce heat by pumping water at 70 and reinjecting it in the reservoir at 40. In the one-dimensional systems we wanted to observe the process of heat transfer from a higher temperature boundary to a smaller one in a high-energy domain. The last simulation shows the natural convection of water in a fault. For every simulation we compared the solutions we found with an other code (TOUGH2 or CSMP++) and they agreed. The next step will be to model the geothermal plant in Guadeloupe, West Indies. It's the only place in France - and in the West Indies so far - producing electricity with the earth power. The temperature can reach up to 1000 and the pressure range is around a few hundreds MPa. In some surface zones we can see two-phase water at atmospheric pressure. In the 1980s Bouillante was a laboratory for France. Since 1995 Bouillante has given 30GWh electricity a year to the Guadeloupeans.
PROCEEDINGS, Thirty-Ninth Workshop on Geothermal Reservoir Engineering
Stanford, United States

Droits : info:eu-repo/semantics/OpenAccess
hal-00944133
https://hal-brgm.archives-ouvertes.fr/hal-00944133
https://hal-brgm.archives-ouvertes.fr/hal-00944133/document
https://hal-brgm.archives-ouvertes.fr/hal-00944133/file/Copol.pdf

Éditeur(s) : HAL CCSD Elsevier
Résumé : International audience
Crystal growth driven by a flowing solution is modeled for a flow with low Reynolds number using a computational dynamic software. Considering equivalent crystallographic faces, the chemical flux is calculated along upstream and downstream faces. Upstream flux is higher compared to downstream and leads to a symmetry breakdown of the crystal shape and develops mirror symmetry parallel to the flow velocity. Moreover the ratio of these two fluxes (upstream / downstream) gives a quantitative relation between the relative crystal growth rate and the flow velocity. Thus, using an inverse method, the flow direction and velocity can be deduced by the study of the variation of the growth band thicknesses of equivalent crystallographic faces. This new method was applied to the formation of metasomatic tourmalinite associated with a leucogranite sill. The approach is complemented by a study of the chemistry of the tourmaline. In the studied case, the application of the new method gives the high fluid velocities in pores (10-3 - 10-4 m/s) during metasomatism. Equivalent Darcy velocities are estimated and discussed accounting for the major role played by the regional deformation. Finally, a two-stage tectono-hydrodynamic model is proposed for the metsomatism. The first stage is genetically linked to the sill injection, and the second is characterized by a wider event with hydrothermal flow passing along the leucogranite sills.
ISSN: 0012-821X

Droits : info:eu-repo/semantics/OpenAccess
insu-00352307
https://hal-insu.archives-ouvertes.fr/insu-00352307
https://hal-insu.archives-ouvertes.fr/insu-00352307/document
https://hal-insu.archives-ouvertes.fr/insu-00352307/file/Sizaret_et_al_final.pdf
DOI : 10.1016/j.epsl.2009.01.013

Éditeur(s) : HAL CCSD Elsevier
Résumé : The correct characterization of the effective reactive transport dynamics is an important issue for modeling reactive transport on the Darcy scale, specifically in situations in which reactions are localized, that is when different reactions occur in different portions of the porous medium. Under such conditions the conventional approach of homogenizing only the porous medium chemistry is not appropriate. We consider here reactive transport in a porous medium that is characterized by mass transfer between a mobile and a distribution of immobile regions. Chemical and physical heterogeneities are reflected by distributions of kinetic reaction rate constants and residence times in the immobile zones. We derive an effective reactive transport equation for the mobile solute that is characterized by non-local physical mass transfer and reaction terms. Specifically, chemical heterogeneity is upscaled in terms of a reactive memory function that integrates both chemical and physical heterogeneity. Mass transfer limitations due to physical heterogeneity yield effective kinetic rate coefficients that can be much smaller than the volumetric average of the local scale coefficients. These results help to explain and quantify the often reported discrepancy between observed field reaction rate constants and the ones obtained under well mixed laboratory conditions. Furthermore, these results indicate that transport under physical and chemical heterogeneity cannot be upscaled separately.
ISSN: 0169-7722

hal-00617674
https://hal.archives-ouvertes.fr/hal-00617674
DOI : 10.1016/j.jconhyd.2010.06.002

Éditeur(s) : HAL CCSD Institute for Scientific Computing and Information
Résumé : International audience
In this paper, we solve a problem describing the mechanical deformations of a porous medium in the presence of a monophasic linear flow or a two phase nonlinear flow with the purpose of modelizing subsidence of hydrocarbon reservoirs. An essential characteristics of this problem is that the mechanical deformation and the flow have different time scales. In petroleum industry, one uses different very efficient simulators for the flow problem and the mechanical deformations, which enables to handle complex models. Therefore it is necessary to be able to combine as efficiently as possible the exploitation of these simulators. We propose two alternative splitting approaches. The first one is the staggered algorithm used by engineers, which amounts to a Gauss-Seidel method in the one phase linear case. The second approach is based upon the preconditioned conjugate gradient method. We use a numerical multi-scale method in both of these algorithms. We compare these two approaches and we show that the preconditioned conjugate gradient algorithm is faster and more robust than the staggered algorithm. Applying the preconditioned conjugate gradient algorithm therefore seems to compensate for the fact that the inf-sup condition for the mixed discretization method is not satisfied when combining the simulators for the mechanical deformations and for the flow computations.
ISSN: 1705-5105

Droits : http://creativecommons.org/licenses/by/
hal-01449039
https://hal.archives-ouvertes.fr/hal-01449039
https://hal.archives-ouvertes.fr/hal-01449039/document
https://hal.archives-ouvertes.fr/hal-01449039/file/DHLE.pdf

Éditeur(s) : HAL CCSD Elsevier
Résumé : International audience
This manuscript reports on a novel field experiment carried out on a microtidal beach in Camargue, France. For the first time in the field, a comprehensive description of the groundwater dynamics under sandy beach swash zone is presented. A cross-shore network of 15 buried pressure sensors is combined with terrestrial LiDAR measurements to study the swash-groundwater dynamics. The presented data focus on the decay of a moderate storm which allows to monitor the evolution of the groundwater pressure field in response to the retreat of the swash zone. Both horizontal and vertical head gradients are measured within the porous sand soil to estimate the groundwater flow field using Darcy’s law. Time-averaged analysis demonstrates the presence of a rather consistent groundwater circulation pattern under the swash zone, shifting offshore with the swash zone. The main tendency is an offshore directed flow, with infiltration/exfiltration in the upper/lower parts of the swash zone. Time-resolved analysis highlights the typical groundwater response to swash events which consists mainly of an overall infiltration flow during the bed inundation by the swash tongue, a seaward flow during the swash retreat and, for long backwash events, a localized exfiltration flow under the next incoming uprush.
ISSN: 0309-1708

hal-01412450
https://hal.archives-ouvertes.fr/hal-01412450
DOI : 10.1016/j.advwatres.2016.09.009

Éditeur(s) : HAL CCSD Institute for Scientific Computing and Information
Résumé : International audience
The production of oil in soft highly compacted reservoirs produces a significant reduction in the pore space which in turn causes the surface to subside. The authors couple two simulators to model the mechanical deformations in the presence of a Darcy flow, both one- and two-phase. The simulators solve for flow in a porous medium using a finite volume method, and solve for the mechanical deformation of the porous media using a finite element method. The flow equations and the deformation equations are coupled using Biot's law. The authors use two different methods for the coupling: the first uses a staggered algorithm; the second is based on a preconditioned conjugate method. The authors use a multiscale method in both approaches. The authors show that the inf-sup condition is not satisfied, because of the mixed discretization which is done by using two separate simulators. The authors give convergence comparisons for the two methods for several examples. Two of the examples are for the linear problem (one-phase) where they know the exact solution and one is for the nonlinear problem (two-phase). In all cases, the preconditioned conjugate algorithm is faster and more robust, in particular when the inf-sup condition is not satisfied. In the nonlinear problem the authors state that the results agree with physical predictions but do not give actual empirical data. Finally, they show the effects of grid orientation on the nonlinear problem.
ISSN: 1705-5105

hal-00730673
https://hal.archives-ouvertes.fr/hal-00730673