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BCAM's Institutional Repository Data
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Institutional Repository
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589 Publications
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  • Meso-GSHMC: A stochastic algorithm for meso-scale constant temperature simulations

    We consider the problem of time-stepping/sampling for molecular and meso-scale particle dynamics. The aim of the work is to derive numerical time-stepping methods that generate samples exactly from the desired target temperature distribution. The numerical methods proposed in this paper rely on the well-known splitting of stochastic thermostat equations into conservative and fluctuation-dissipation parts. We propose a methodology to derive numerical approximation to the fluctuation-dissipatio...

    Second moment constraints and the control problem of Markov jump linear systems

    This paper addresses the optimal solution for the regulator control problem of Markov jump linear systems subject to second moment constraints. We can characterize and obtain the solution explicitly using linear matrix inequalities techniques. The constraints are imposed on the second moment of both the system state and control vector, and the optimal solution is obtained in a computable form. To illustrate the usefulness of the approach, specially that for systems subject to abrupt variation...

    A splitting method for the nonlinear Schrödinger equation

    Ignat L.I. (2011)
    We introduce a splitting method for the semilinear Schrödinger equation and prove its convergence for those nonlinearities which can be handled by the classical well-posedness L2(Rd)-theory. More precisely, we prove that the scheme is of first order in the L2(Rd)-norm for H2(Rd)-initial data. © 2011.

    Multiscale simulations of the antimicrobial peptide maculatin 1.1: Water permeation through disordered aggregates

    The antimicrobial peptide maculatin 1.1 (M1.1) is an amphipathic α-helix that permeabilizes lipid bilayers. In coarse-grained molecular dynamics (CG MD) simulations, M1.1 has previously been shown to form membrane-spanning aggregates in DPPC bilayers. In this study, a simple multiscale methodology has been applied to allow sampling of important regions of the free energy surface at higher resolution. Thus, by back-converting the CG configurations to atomistic representations, it is shown that...

    Observability of heat processes by transmutation without geometric restrictions

    The goal of this note is to explain how transmutation techniques (originally introduced in [14] in the context of the control of the heat equation, inspired on the classical Kannai transform, and recently revisited in [4] and adapted to deal with observability problems) can be applied to derive observability results for the heat equation without any geometric restriction on the subset in which the control is being applied, from a good understanding of the wave equation. Our arguments are base...
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