Search results for "computation"
showing 10 items of 7362 documents
Proteomics in antitumor research
2006
Proteins are the molecular players of fine-tuned regulatory pathways that underlie the behavior of any cell type. Derangement of this wide protein circuitry has a profound effect on cell life and ultimately contributes to the development of diseases such as cancer. New proteomic technologies are rapidly evolving to define and characterize the nodes of this altered protein network, both inside and outside cancer cells. Hopefully, these technologies will become user-friendly laboratory tools to improve cancer management from early detection to the development of rational and patient-tailored therapeutic strategies.
Explicit proton transfer in classical molecular dynamics simulations.
2014
We present Hydrogen Dynamics (HYDYN), a method that allows explicit proton transfer in classical force field molecular dynamics simulations at thermodynamic equilibrium. HYDYN reproduces the characteristic properties of the excess proton in water, from the special pair dance, to the continuous fluctuation between the limiting Eigen and Zundel complexes, and the water reorientation beyond the first solvation layer. Advantages of HYDYN with respect to existing methods are computational efficiency, microscopic reversibility, and easy parameterization for any force field peerReviewed
Scheduling under the network of temporo-spatial proximity relationships
2017
We discuss and introduce to the schedulingeld a novel, qualitative optimization model - scheduling under the network of temporo-spatial proximity relationships.We introduce a half perimeter proximity measure as an objective of scheduling.We present and evaluate an incremental Sequence Pair neighborhood evaluation algorithm, applicable to both scheduling and rectangle packing problems in VLSI industry. In this paper, we discuss and introduce to the scheduling field a novel optimization objective - half perimeter proximity measure in scheduling under the network of temporo-spatial proximity relationships. The presented approach enables to qualitatively express various reasons of scheduling ce…
An Immersive Motor Protocol for Frailty Rehabilitation
2019
Frailty is a pre-clinical condition that worsens physical health and quality of life. One of the most frequent symptoms of frailty is an increased risk of falling. In order to reduce this risk, we propose an innovative virtual reality motor rehabilitation program based on an immersive tool. All exercises will take place in the CAVE, a four-screen room with a stationary bike. The protocol will include two types of exercises for the improvement of balance: “Positive Bike” and “Avoid the Rocks.” We will choose evaluation scales related to the functional aspects and subjective perception of balance. Our aim is to prove that our innovative motor rehabilitation protocol is as effective as or more…
Quantum Information by Adiabatic Passage : Quantum Gates and Decoherence
2007
The first part of this thesis is about adiabatic quantum processes designed for the implementation of quantum logic gates, the elementary components of quantumcomputers, by the interaction of pulsed laser fields with atoms. The adiabaticmethods allow robust processes, i.e. which are not sensitive to the fluctuationsof experimental parameters. The processes described in this thesis only requireaccurate control of the polarisations and the relative static phases of thelaser fields. These processes allow the implementation of a universal set ofquantum gates, which make possible the implementation of all the other quantumgates by combinations.The second part of this thesis concerns the effects …
Combined Spectroscopic and TD-DFT Analysis to Elucidate Substituent and Acidochromic Effects in Organic Dyes: A Case Study on Amino- versus Nitro-Sub…
2020
Made available in DSpace on 2020-12-12T01:33:30Z (GMT). No. of bitstreams: 0 Previous issue date: 2020-01-01 A combined spectroscopic and TD-DFT case study was performed, to identify a robust method to calculate the complex near UV/Vis absorption spectra of various amino- vs. nitro-substituted 2,4-diphenylquinolines, which vary strongly under neutral and successively acidic conditions. For this, different DFT functionals were tested for geometry optimization and the TD part to calculate the neutral and different protonated species in a fast screening approach, i. e. using single point calculations in an implicit solvent. Offset-corrected M06HF, hitherto only applied to polymers, was identif…
Generalized wave propagation problems and discrete exterior calculus
2018
We introduce a general class of second-order boundary value problems unifying application areas such as acoustics, electromagnetism, elastodynamics, quantum mechanics, and so on, into a single framework. This also enables us to solve wave propagation problems very efficiently with a single software system. The solution method precisely follows the conservation laws in finite-dimensional systems, whereas the constitutive relations are imposed approximately. We employ discrete exterior calculus for the spatial discretization, use natural crystal structures for three-dimensional meshing, and derive a “discrete Hodge” adapted to harmonic wave. The numerical experiments indicate that the cumulat…
Computational aspects in checking of coherence and propagation of conditional probability bounds
2000
In this paper we consider the problem of reducing the computational difficulties in g-coherence checking and propagation of imprecise conditional probability assessments. We review some theoretical results related with the linear structure of the random gain in the betting criterion. Then, we propose a modi ed version of two existing algorithms, used for g-coherence checking and propagation, which are based on linear systems with a reduced number of unknowns. The reduction in the number of unknowns is obtained by an iterative algorithm. Finally, to illustrate our procedure we give some applications.
Algorithms for coherence checking and propagation of conditional probability bounds
2001
In this paper, we propose some algorithms for the checking of generalized coherence (g-coherence) and for the extension of imprecise conditional probability assessments. Our concept of g-coherence is a generalization of de Finetti’s coherence principle and is equivalent to the ”avoiding uniform loss” property for lower and upper probabilities (a la Walley). By our algorithms we can check the g-coherence of a given imprecise assessment and we can correct it in order to obtain the associated coherent assessment (in the sense of Walley and Williams). Exploiting some properties of the random gain we show how, in the linear systems involved in our algorithms, we can work with a reduced set of va…
Acoustic wave guides as infinite-dimensional dynamical systems
2015
We prove the unique solvability, passivity/conservativity and some regularity results of two mathematical models for acoustic wave propagation in curved, variable diameter tubular structures of finite length. The first of the models is the generalised Webster's model that includes dissipation and curvature of the 1D waveguide. The second model is the scattering passive, boundary controlled wave equation on 3D waveguides. The two models are treated in an unified fashion so that the results on the wave equation reduce to the corresponding results of approximating Webster's model at the limit of vanishing waveguide intersection.