Search results for "algorithms"
showing 10 items of 1716 documents
Guest-to-host proton transfer in melatonin-beta-cyclodextrin inclusion complex by ionspray, fast atom bombardment and tandem mass spectrometry.
2001
Ionspray (IS) and fast atom bombardment (FAB) positive ionization mass spectrometry (MS) of 1:1 β-cyclodextrin (β-CD)-melatonin (MLT) host-guest complex allowed the detection of gaseous protonated 1:1 β-CD-MLT. Tandem MS collision-induced dissociation (CID) of such protonated 1:1 β-CD-MLT species showed the proton (charge) to be retained to a significant extent by the host and by its cage fragmentation products, in spite of the higher proton affinity of MLT with respect to that of β-CD. This requires an endothermic guest-to-host proton transfer to occur within the gaseous association. Collisional activation could be accounted for by the promotion of such an endothermic process; however…
Theoretical investigations of the IR spectroscopy of Ni(C(2)S(2)H(2))(2). A case study of the P_VMWCI(2) algorithm including anharmonic effects.
2010
The near infrared (NIR) spectra of bis(ethylene-1,2-dithiolato)nickel, Ni(C(2)S(2)H(2))(2) are fully interpreted here by applying a method developed for efficient automatic computation of both the infrared wave numbers and the intensities. The employed procedure uses parallel variational multiple window configuration interaction wave functions, the so-named P_VMWCI(2) algorithm, which incorporates both the mechanical and the electric anharmonic effects. It is shown that inclusion of anharmonicities is crucial for correctly assigning the fundamental, combination, and overtone vibrational frequencies in the infrared spectrum of the target system, for which conflicting assignments are found in…
Quantum Machine Learning: A tutorial
2021
This tutorial provides an overview of Quantum Machine Learning (QML), a relatively novel discipline that brings together concepts from Machine Learning (ML), Quantum Computing (QC) and Quantum Information (QI). The great development experienced by QC, partly due to the involvement of giant technological companies as well as the popularity and success of ML have been responsible of making QML one of the main streams for researchers working on fuzzy borders between Physics, Mathematics and Computer Science. A possible, although arguably coarse, classification of QML methods may be based on those approaches that make use of ML in a quantum experimentation environment and those others that take…
Combining split-and-merge and multi-seed region growing algorithms for uterine fibroid segmentation in MRgFUS treatments
2016
Uterine fibroids are benign tumors that can affect female patients during reproductive years. Magnetic resonance-guided focused ultrasound (MRgFUS) represents a noninvasive approach that uses thermal ablation principles to treat symptomatic fibroids. During traditional treatment planning, uterus, fibroids, and surrounding organs at risk must be manually marked on MR images by an operator. After treatment, an operator must segment, again manually, treated areas to evaluate the non-perfused volume (NPV) inside the fibroids. Both pre- and post-treatment procedures are time-consuming and operator-dependent. This paper presents a novel method, based on an advanced direct region detection model, …
The Shuffle Product: New Research Directions
2015
In this paper we survey some recent researches concerning the shuffle operation that arise both in Formal Languages and in Combinatorics on Words.
Probabilistic analysis of truss structures with uncertain parameters (virtual distortion method approach)
2004
A new approach for probabilistic characterization of linear elastic redundant trusses with uncertainty on the various members subjected to deterministic loads acting on the nodes of the structure is presented. The method is based on the simple observation that variations of structural parameters are equivalent to superimposed strains on a reference structure depending on the axial forces on the elastic modulus of the original structure as well as on the uncertainty (virtual distortion method approach). Superposition principle may be applied to separate contribution to mechanical response due to external loads and parameter variations. Statically determinate trusses dealt with the proposed m…
BGSA: a bit-parallel global sequence alignment toolkit for multi-core and many-core architectures
2018
Abstract Motivation Modern bioinformatics tools for analyzing large-scale NGS datasets often need to include fast implementations of core sequence alignment algorithms in order to achieve reasonable execution times. We address this need by presenting the BGSA toolkit for optimized implementations of popular bit-parallel global pairwise alignment algorithms on modern microprocessors. Results BGSA outperforms Edlib, SeqAn and BitPAl for pairwise edit distance computations and Parasail, SeqAn and BitPAl when using more general scoring schemes for pairwise alignments of a batch of sequence reads on both standard multi-core CPUs and Xeon Phi many-core CPUs. Furthermore, banded edit distance perf…
Quantitative characterization of antigens using monoclonal antibody reactivities
1993
A multipurpose program that empirically relates antigenic reactivities with monoclonal antibodies (MAbs) to genetic distances is presented. The program uses a set of known genetic pairwise distances to weigh each MAb depending on its capacity to define groups of taxonomically related antigens. This allows highly accurate identification and classification of unknown antigens. Also, the weights obtained constitute a quantitative measure of epitope conservation and can be used for improved vaccine design. © 1993 Oxford University Press.
Testing for homogeneity in meta-analysis I. The one-parameter case: standardized mean difference.
2010
Meta-analysis seeks to combine the results of several experiments in order to improve the accuracy of decisions. It is common to use a test for homogeneity to determine if the results of the several experiments are sufficiently similar to warrant their combination into an overall result. Cochran's Q statistic is frequently used for this homogeneity test. It is often assumed that Q follows a chi-square distribution under the null hypothesis of homogeneity, but it has long been known that this asymptotic distribution for Q is not accurate for moderate sample sizes. Here, we present an expansion for the mean of Q under the null hypothesis that is valid when the effect and the weight for each s…
Morphology changes induced by intercellular gap junction blocking: A reaction-diffusion mechanism.
2021
Complex anatomical form is regulated in part by endogenous physiological communication between cells; however, the dynamics by which gap junctional (GJ) states across tissues regulate morphology are still poorly understood. We employed a biophysical modeling approach combining different signaling molecules (morphogens) to qualitatively describe the anteroposterior and lateral morphology changes in model multicellular systems due to intercellular GJ blockade. The model is based on two assumptions for blocking-induced patterning: (i) the local concentrations of two small antagonistic morphogens diffusing through the GJs along the axial direction, together with that of an independent, uncouple…