Search results for "Minimization"
showing 10 items of 122 documents
Improved AMYR program: an algorithm for the theoretical simulation of molecular associations, including geometrical and topological characterization …
1991
Program AMYR, originally written by S. Fraga (University of Alberta, Canada), allows for the calculation of molecular associations using a pair-wise atom-atom potential. The interaction energy is evaluated through a 1/R expansion. Our improved version includes a dispersion energy term in the potential corrected by damping functions, the possibility of carrying out energy minimizations through variable metric methods, as well as the optional calculation of geometrical and topological indices. Program AMYR has been adapted also for high-performance computing and vectorization. An interactive version of the program carries out real-time molecular graphics showing simultaneously the energy prof…
Solution structure of aD,L-alternating oligonorleucine as a model of double-stranded antiparallel ?-helix
2002
Conformational characteristics of alternating D,L linear peptides are of particular interest because of their capacity to form transmembrane channels with different transport properties, as some natural antibiotics do. Single- and double-stranded beta-helical structures are common for alternating D,L peptides. The stability of the beta-helix depends on several structural factors, such as the backbone peptide length, type and position of side chains, and nature of terminal groups. The NMR and molecular dynamics solution conformation of a synthetic alternating D,L-oligopeptide with 15 norleucines (XVMe) has been used as a model to get insight in to the conformational features of double-strand…
Suitability ofMMGBSAfor the selection of correct ligand binding modes from docking results
2018
The estimation of the correct binding mode and affinity of a ligand into a target protein using computational methods is challenging. However, docking can introduce poses from which the correct binding mode could be identified using other methods. Here, we analyzed the reliability of binding energy estimation using the molecular mechanics-generalized Born surface area (MMGBSA) method without and with energy minimization to identify the likely ligand binding modes within docking results. MMGBSA workflow (a) outperformed docking in recognizing the correct binding modes of androgen receptor ligands and (b) improved the correlation coefficient of computational and experimental results of rescor…
The energy minimization problem for two-level dissipative quantum systems
2010
In this article, we study the energy minimization problem of dissipative two-level quantum systems whose dynamics is governed by the Kossakowski–Lindblad equations. In the first part, we classify the extremal curve solutions of the Pontryagin maximum principle. The optimality properties are analyzed using the concept of conjugate points and the Hamilton–Jacobi–Bellman equation. This analysis completed by numerical simulations based on adapted algorithms allows a computation of the optimal control law whose robustness with respect to the initial conditions and dissipative parameters is also detailed. In the final section, an application in nuclear magnetic resonance is presented.
On the optimal design of multi-stage cascaded transistor amplifiers with noise, gain and mismatch constraints
2007
The problem of evaluating the optimal performances of cascaded, unbalanced, multi-stage transistor amplifiers is addressed. In particular, a theoretically rigorous approach is proposed for the determination of a family of Optimal Design Curves (ODC's) which express the best noise-gain tradeoff that can be achieved - at each frequency and device operating condition - when a simultaneous constraint on amplifier input VSWR is accounted for. Such curves can be used as a more meaningful starting point in practical amplifier design in place of the approximate calculations so far employed for target performance or optimization goals determination.
Helmholtz equation in unbounded domains: some convergence results for a constrained optimization problem
2016
We consider a constrained optimization problem arising from the study of the Helmholtz equation in unbounded domains. The optimization problem provides an approximation of the solution in a bounded computational domain. In this paper we prove some estimates on the rate of convergence to the exact solution.
An application of Matlab c on Dimensional Nonlinear Programming
2014
[EN] Nonlinear Programming (NLP) is a widely applicable tool in modeling real life problems applied to business, economics and engineering. Is to maximize or minimize a scalar field whose domain is given as a set of constraints given by equalities and/or inequalities not necessarily linear. In this paper we present a virtual laboratory to study the PNL graphically and numerically in the case of two variables
Efficiency Enhancement of Permanent-Magnet Synchronous Motor Drives by Online Loss Minimization Approaches
2005
In this paper, a new loss minimization control algorithm for inverter-fed permanent-magnet synchronous motors (PMSMs), which allows for the reduction of the power losses of the electric drive without penalty on its dynamic performance, is analyzed, experimentally realized, and validated. In particular, after a brief recounting of two loss minimization control strategies, namely, the "search control" and the "loss-model control," both a new modified dynamic model of the PMSM (which takes into account the iron losses) and an innovative "loss-model" control strategy are presented. Experimental tests on a specific PMSM drive employing the proposed loss minimization algorithm have been performed…
A computational method for the Helmholtz equation in unbounded domains based on the minimization of an integral functional
2012
Abstract We study a new approach to the problem of transparent boundary conditions for the Helmholtz equation in unbounded domains. Our approach is based on the minimization of an integral functional arising from a volume integral formulation of the radiation condition. The index of refraction does not need to be constant at infinity and may have some angular dependency as well as perturbations. We prove analytical results on the convergence of the approximate solution. Numerical examples for different shapes of the artificial boundary and for non-constant indexes of refraction will be presented.
Gain stabilization and noise minimization for SiPMs at cryogenic temperatures
2018
Abstract The performance of solid-state photon detectors such as avalanche photodiodes or silicon photomultipliers (SiPMs) is strongly affected by temperature. Important device characteristics for the detection of low light levels or single photons are photon detection efficiency, dark noise, and gain. In the present work the C-series SiPMs from SensL was characterized in cryogenic environments. At 77 K the SiPMs proved to be an excellent choice for single photon detection and an operation point with minimum noise contributions was found. At 4 K the performance was degraded, exhibiting a smaller gain and a larger noise.