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Different Schemes (different + scheme)
Selected AbstractsUsing the local elevation method to construct optimized umbrella sampling potentials: Calculation of the relative free energies and interconversion barriers of glucopyranose ring conformers in waterJOURNAL OF COMPUTATIONAL CHEMISTRY, Issue 1 2010Halvor S. Hansen Abstract A method is proposed to combine the local elevation (LE) conformational searching and the umbrella sampling (US) conformational sampling approaches into a single local elevation umbrella sampling (LEUS) scheme for (explicit-solvent) molecular dynamics (MD) simulations. In this approach, an initial (relatively short) LE build-up (searching) phase is used to construct an optimized biasing potential within a subspace of conformationally relevant degrees of freedom, that is then used in a (comparatively longer) US sampling phase. This scheme dramatically enhances (in comparison with plain MD) the sampling power of MD simulations, taking advantage of the fact that the preoptimized biasing potential represents a reasonable approximation to the negative of the free energy surface in the considered conformational subspace. The method is applied to the calculation of the relative free energies of ,- D -glucopyranose ring conformers in water (within the GROMOS 45A4 force field). Different schemes to assign sampled conformational regions to distinct states are also compared. This approach, which bears some analogies with adaptive umbrella sampling and metadynamics (but within a very distinct implementation), is shown to be: (i) efficient (nearly all the computational effort is invested in the actual sampling phase rather than in searching and equilibration); (ii) robust (the method is only weakly sensitive to the details of the build-up protocol, even for relatively short build-up times); (iii) versatile (a LEUS biasing potential database could easily be preoptimized for small molecules and assembled on a fragment basis for larger ones). © 2009 Wiley Periodicals, Inc. J Comput Chem 2010 [source] Analytical modelling of users' behaviour and performance metrics in key distribution schemesEUROPEAN TRANSACTIONS ON TELECOMMUNICATIONS, Issue 1 2010Massimo Tornatore Access control for group communications must ensure that only legitimate users can access the authorised data streams. This could be done by distributing an encrypting key to each member of the group to be secured. To achieve a high level of security, the group key should be changed every time a user joins or leaves the group, so that a former group member has no access to current communications and a new member has no access to previous communications. Since group memberships could be very dynamic, the group key should be changed frequently. So far, different schemes for efficient key distribution have been proposed to limit the key-distribution overhead. In previous works, the performance comparison among these different schemes have been based on simulative experiments, where users join and leave secure groups according to a basic statistical model of users' behaviour. In this paper, we propose a new statistical model to account for the behaviour of users and compare it to the modelling approach so far adopted in the literature. Our new model is able to to lead the system to a steady state (allowing a superior statistical confidence of the results), as opposed to current models in which the system is permanently in a transient and diverging state. We also provide analytical formulations of the main performance metrics usually adopted to evaluate key distribution systems, such as rekey overheads and storage overheads. Then, we validate our simulative outcomes with results obtained by analytical formulations. Copyright © 2009 John Wiley & Sons, Ltd. [source] A fast boundary cloud method for 3D exterior electrostatic analysisINTERNATIONAL JOURNAL FOR NUMERICAL METHODS IN ENGINEERING, Issue 15 2004Vaishali Shrivastava Abstract An accelerated boundary cloud method (BCM) for boundary-only analysis of 3D electrostatic problems is presented here. BCM uses scattered points unlike the classical boundary element method (BEM) which uses boundary elements to discretize the surface of the conductors. BCM combines the weighted least-squares approach for the construction of approximation functions with a boundary integral formulation for the governing equations. A linear base interpolating polynomial that can vary from cloud to cloud is employed. The boundary integrals are computed by using a cell structure and different schemes have been used to evaluate the weakly singular and non-singular integrals. A singular value decomposition (SVD) based acceleration technique is employed to solve the dense linear system of equations arising in BCM. The performance of BCM is compared with BEM for several 3D examples. Copyright © 2004 John Wiley & Sons, Ltd. [source] Efficient scheduling discipline for Hierarchical Diff-EDFINTERNATIONAL JOURNAL OF NETWORK MANAGEMENT, Issue 3 2008Moutaz Saleh Packet networks are currently enabling the integration of traffic with a wide range of characteristics that extend from video traffic with stringent quality of service (QoS) requirements to the best-effort traffic requiring no guarantees. QoS guarantees can be provided in conventional packet networks by the use of proper packet-scheduling algorithms. As a computer revolution, many scheduling algorithms have been proposed to provide different schemes of QoS guarantees, with Earliest Deadline First (EDF) as the most popular one. With EDF scheduling, all flows receive the same miss rate regardless of their traffic characteristics and deadlines. This makes the standard EDF algorithm unsuitable for situations in which the different flows have different miss rate requirements since in order to meet all miss rate requirements it is necessary to limit admissions so as to satisfy the flow with the most stringent miss rate requirements. In this paper, we propose a new priority assignment scheduling algorithm, Hierarchal Diff-EDF (Differentiate Earliest Deadline First), which can meet the real-time needs of these applications while continuing to provide best-effort service to non-real time traffic. The Hierarchal Diff-EDF features a feedback control mechanism that detects overload conditions and modifies packet priority assignments accordingly. Copyright © 2007 John Wiley & Sons, Ltd. [source] Hydrogen surface passivation of Si and Ge nanowires: A semiempirical approachINTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, Issue 13 2010A. Miranda Abstract A semiempirical nearest-neighbor tight-binding approach, that reproduces the indirect band gaps of elemental semiconductors, has been applied to study the electronic and optical properties of Si and Ge nanowires (NWs). The calculations show that Si-NWs keep the indirect bandgap whereas Ge-NWs changes into the direct bandgap when the wire cross section becomes smaller. Also, the band gap enhancement of Si-NWs showing to quantum confinement effects is generally larger than that of similar-sized Ge-NWs, confirming the larger quantum confinement effects in Si than in Ge when they are confined in two dimensions. Finally, the dependence of the imaginary part of the dielectric function on the quantum confinement within two different schemes: intra-atomic and interatomic optical matrix elements are applied. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem 110:2448,2454, 2010 [source] Design and comparison of turbo codes under frame-length and code-rate constraintsINTERNATIONAL JOURNAL OF SATELLITE COMMUNICATIONS AND NETWORKING, Issue 3 2006Franco Chiaraluce Abstract When the performances of error-correcting codes for space communications are investigated, with the aim to translate them into practical recommendations, comparison among different schemes is usually a very difficult task. As a matter of fact, these comparisons rarely yield general conclusions. On the other hand, most practical space applications impose strong constraints on the code parameters, which have important effects on code selection. In this paper, we show a methodology and several examples of design and comparison, derived under fixed constraints imposed by the system application on the frame-length and the code-rate. CCSDS Earth observation missions requiring both large coding gains and high spectral efficiency are considered as a case study. Though referred to this specific space mission framework, the presented study is quite general and applies to many other digital communication systems; e.g. for wireless or wired applications where similar constraints exist but are often not taken in due consideration by the designer of the error-correcting schemes. Copyright © 2006 John Wiley & Sons, Ltd. [source] Algebraic multigrid and algebraic multilevel methods: a theoretical comparisonNUMERICAL LINEAR ALGEBRA WITH APPLICATIONS, Issue 5-6 2005Y. NotayArticle first published online: 3 MAY 200 Abstract We consider algebraic methods of the two-level type for the iterative solution of large sparse linear systems. We assume that a fine/coarse partitioning and an algebraic interpolation have been defined in one way or another, and review different schemes that may be built with these ingredients. This includes algebraic multigrid (AMG) schemes, two-level approximate block factorizations, and several methods that exploit generalized hierarchical bases. We develop their theoretical analysis in a unified way, gathering some known results, rewriting some other and stating some new. This includes lower bounds, that is, we do not only investigate sufficient conditions of convergence, but also look at necessary conditions. Copyright © 2005 John Wiley & Sons, Ltd. [source] Data assimilation of high-density observations.THE QUARTERLY JOURNAL OF THE ROYAL METEOROLOGICAL SOCIETY, Issue 605 2005I: Impact on initial conditions for the MAP/SOP IOP2b Abstract An attempt is made to evaluate the impact of the data assimilation of high-frequency data on the initial conditions. The data assimilation of all the data available on the Mesoscale Alpine Program archive for a test case is performed using the objective analysis and the Variational Data Assimilation (Var) techniques. The objective analysis is performed using two different schemes: Cressman and multiquadric; 3D-Var is used for the variational analysis. The European Centre for Medium-Range Weather Forecasts analyses are used as first guess, and they are blended together with the observations to generate an improved set of mesoscale initial and boundary conditions for the Intensive Observing Period 2b (17,21 September 1999). A few experiments are performed using the initialization procedure of MM5, the mesoscale model from Penn State University/National Center for Atmospheric Research. The comparison between improved initial conditions and observations shows: (i) the assimilation of the surface and upper-air data has a large positive impact on the initial conditions depending on the technique used for the objective analysis; (ii) a large decrease of the error for the meridional component of the wind V at the initial time is found, if assimilation of three-hourly data is performed by objective analysis; (iii) a comparable improvement of the initial conditions with respect to the objective analysis is found if 3D-Var is used, but a large error is obtained for the V component of the wind. Copyright © 2005 Royal Meteorological Society [source] QTL Mapping Under AscertainmentANNALS OF HUMAN GENETICS, Issue 6 2006J. Peng Summary Mapping quantitative trait loci (QTL) using ascertained sibships is discussed. It is shown that under the standard normality assumption of variance components analysis the efficient scores are unchanged by ascertainment, and two different schemes of ascertainment correction suggested in the literature are asymptotically equivalent. The use of conditional maximum likelihood estimators derived under the normality assumption to estimate nuisance parameters is shown to result in only a small loss of power compared to the case of known parameters, even when the distribution of phenotypes is non-normal and/or the ascertainment criterion is ill defined. [source] | |||||||||||||