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Natália de Farias Silva, Raimundo Lopes da Silva, Kalene de Oliveira Almeida, Antônio Edilson Sousa do Nascimento-Júnior, Davi do Socorro Barros Brasil, José Otávio Carréra Silva-Júnior, Francisco Martins Teixeira, Roseane Maria Ribeiro-Costa
Chitosan has attracted much interest due to its special physical and chemical properties related to drug administration. Nanoparticles delivery systems from Vi Antigen are a promising approach in the struggle against typhoid fever. In this paper, we reported the obtainment and the characterization of Vi Antigen by Infrared spectroscopy as well as Molecular Modeling and Computational Chemistry studies of the Chitosan-Vi Antigen interaction through theoretical models. The results of the theoretical and experimental Infrared spectroscopy showed important bands related to N-Acetyl and O-Acetyl groups present in Vi Antigen...
December 31, 2016: Journal of Molecular Graphics & Modelling
Surekha Nimma, Thomas Ve, Simon J Williams, Bostjan Kobe
TIR (Toll/interleukin-1 receptor/resistance protein) domains feature in animal, plant and bacterial proteins involved in innate immunity pathways and associated processes. They function through protein:protein interactions, in particular self-association and homotypic association with other TIR domains. Structures of TIR domains from all phyla have been determined, but common association modes have only emerged for plant and bacterial TIR domains, and not for mammalian TIR domains. Numerous attempts involving hybrid approaches, which have combined structural, computational, mutagenesis and biophysical data, have failed to converge onto common models of how these domains associate and function...
January 13, 2017: Current Opinion in Structural Biology
Sean Reed, Rasa Remenyte-Prescott, Ben Rees
BACKGROUND: Healthcare aims to deliver good patient outcomes. For many clinical procedures there are multiple alternative task sequences that can be performed. These deviations can influence procedure reliability, efficiency of usage of hospital resources and risk to staff and patient safety. Venepuncture is one of the most common invasive procedures in healthcare. Literature of clinical practice shows evidence of wide variability in the procedure order and the duration of each step, which can depend on attributes, such as patient health, sampling method and staff skills...
December 29, 2016: International Journal of Nursing Studies
Euijoon Ahn, Jinman Kim, Lei Bi, Ashnil Kumar, Changyang Li, Michael Fulham, Dagan Feng
The segmentation of skin lesions in dermoscopic images is a fundamental step in automated computer-aided diagnosis (CAD) of melanoma. Conventional segmentation methods, however, have difficulties when the lesion borders are indistinct and when contrast between the lesion and the surrounding skin is low. They also perform poorly when there is a heterogeneous background or a lesion that touches the image boundaries; this then results in under- and over-segmentation of the skin lesion. We suggest that saliency detection using the reconstruction errors derived from a sparse representation model coupled with a novel background detection can more accurately discriminate the lesion from surrounding regions...
January 16, 2017: IEEE Journal of Biomedical and Health Informatics
Martin Damrath, Sebastian Korte, Peter Hoeher
This paper introduces the equivalent discrete-time channel model (EDTCM) to the area of diffusion-based molecular communication (DBMC). Emphasize is on an absorbing receiver, which is based on the so-called first passage time concept. In the wireless communications community the EDTCM is well known. Therefore, it is anticipated that the EDTCM improves the accessibility of DBMC and supports the adaptation of classical wireless communication algorithms to the area of DBMC. Furthermore, the EDTCM has the capability to provide a remarkable reduction of computational complexity compared to random walk based DBMC simulators...
January 10, 2017: IEEE Transactions on Nanobioscience
Wei Zhang, Hantao Liu
Reliably predicting video quality as perceived by humans remains challenging and is of high practical relevance. A significant research trend is to investigate visual saliency and its implications for video quality assessment. Fundamental problems regarding how to acquire reliable eye-tracking data for the purpose of video quality research and how saliency should be incorporated in objective video quality metrics (VQMs) are largely unsolved. In this paper, we propose a refined methodology for reliably collecting eye-tracking data, which essentially eliminates bias induced by each subject having to view multiple variations of the same scene in a conventional experiment...
January 10, 2017: IEEE Transactions on Image Processing: a Publication of the IEEE Signal Processing Society
Nannan Wang, Xinbo Gao, Leiyu Sun, Jie Li
xemplar-based face sketch synthesis has been widely applied to both digital entertainment and law enforcement. In this paper, we propose a Bayesian framework for face sketch synthesis, which provides a systematic interpretation for understanding the common properties and intrinsic difference in different methods from the perspective of probabilistic graphical modelsxemplar-based face sketch synthesis has been widely applied to both digital entertainment and law enforcement. In this paper, we propose a Bayesian framework for face sketch synthesis, which provides a systematic interpretation for understanding the common properties and intrinsic difference in different methods from the perspective of probabilistic graphical modelsE...
January 10, 2017: IEEE Transactions on Image Processing: a Publication of the IEEE Signal Processing Society
Okkyun Lee, Steffen Kappler, Christoph Polster, Katsuyuki Taguchi
Photon counting detector (PCD)-based computed tomography exploits spectral information from a transmitted x-ray spectrum to estimate basis line-integrals. The recorded spectrum, however, is distorted and deviates from the transmitted spectrum due to spectral response effect (SRE). Therefore, the SRE needs to be compensated for when estimating basis lineintegrals. One approach is to incorporate the SRE model with an incident spectrum into the PCD measurement model and the other approach is to perform a calibration process that inherently includes both the SRE and the incident spectrum...
October 26, 2016: IEEE Transactions on Medical Imaging
Wen-Yan Lin, Fan Wang, Ming-Ming Cheng, Sai-Kit Yeung, Philip H S Torr, Minh N Do, Jiangbo Lu
A key challenge in feature correspondence is the difficulty in differentiating true and false matches at a local descriptor level. This forces adoption of strict similarity thresholds that discard many true matches. However, if analyzed at a global level, false matches are usually randomly scattered while true matches tend to be coherent (clustered around a few dominant motions), thus creating a coherence based separability constraint. This paper proposes a non-linear regression technique that can discover such a coherence based separability constraint from highly noisy matches and embed it into a correspondence likelihood model...
January 16, 2017: IEEE Transactions on Pattern Analysis and Machine Intelligence
Abhijit Bhattacharyya, Ram Bilas Pachori
OBJECTIVE: This paper investigates the multivariate oscillatory nature of electroencephalogram (EEG) signals in adaptive frequency scales for epileptic seizure detection. METHODS: The empirical wavelet transform (EWT) has been explored for the multivariate signals in order to determine the joint instantaneous amplitudes and frequencies in signal adaptive frequency scales. The proposed multivariate extension of EWT has been studied on multivariate multi-component synthetic signal, as well as on multivariate EEG signals of CHB-MIT scalp EEG database...
January 9, 2017: IEEE Transactions on Bio-medical Engineering
Youssef Chahibi, Ian F Akyildiz, Ilangko Balasingham
Molecular motor networks (MMNs) are networks constructed from molecular motors to enable nanomachines to perform coordinated tasks of sensing, computing, and actuation at the nano- and micro- scales. Living cells are naturally enabled with this same mechanism to establish point-to-point communication between different locations inside the cell. Similar to a railway system, the cytoplasm contains an intricate infrastructure of tracks, named microtubules, interconnecting different internal components of the cell...
December 2016: IEEE Transactions on Nanobioscience
Pooyan Sahbaee, W Paul Segars, Daniele Marin, Rendon C Nelson, Ehsan Samei
Purpose To develop a method to incorporate the propagation of contrast material into computational anthropomorphic phantoms for estimation of organ dose at computed tomography (CT). Materials and Methods A patient-specific physiologically based pharmacokinetic (PBPK) model of the human cardiovascular system was incorporated into 58 extended cardiac-torso (XCAT) patient phantoms. The PBPK model comprised compartmental models of vessels and organs unique to each XCAT model. For typical injection protocols, the dynamics of the contrast material in the body were described according to a series of patient-specific iodine mass-balance differential equations, the solutions to which provided the contrast material concentration time curves for each compartment...
January 13, 2017: Radiology
Guoxi Xu, Zihan Huang, Pengyu Chen, Tianqi Cui, Xinghua Zhang, Bing Miao, Li-Tang Yan
Structurally dynamic polymers are recognized as a key potential to revolutionize technologies ranging from design of self-healing materials to numerous biomedical applications. Despite intense research in this area, optimizing reactivity and thereby improving self-healing ability at the most fundamental level pose urgent issue for wider applications of such emerging materials. Here, the authors report the first mechanistic investigation of the fundamental principle for the dependence of reactivity and self-healing capabilities on the properties inherent to dynamic polymers by combining large-scale computer simulation, theoretical analysis, and experimental discussion...
January 16, 2017: Small
Mingyuan Xin, Jun Fan, Mingyao Liu, Zhenran Jiang
Identifying drug modes of action (MoA) is of paramount importance for having a good grasp of drug indications in clinical tests. Anticipating MoA can help to discover new uses for approved drugs. Here we first used a drug-set enrichment analysis method to discover significant biological activities in every mode of action category. Then, we proposed a new computational model, a probability ensemble approach based on Bayesian network theory, which integrated chemical, therapeutic, genomic and phenotypic properties of over a thousand of FDA approved drugs to assist with the prediction of MoA...
January 16, 2017: Molecular BioSystems
M Pérez-Rodríguez, A Vidal-Vidal, J M Míguez, F J Blas, J-P Torré, M M Piñeiro
Carbon dioxide (CO2) molecules show a rich orientation landscape when they are enclathrated in type I hydrates. Previous studies have described experimentally their preferential orientations, and some theoretical works have explained, but only partially, these experimental results. In the present paper, we use classical molecular dynamics and electronic density functional theory to advance in the theoretical description of CO2 orientations within type I hydrates. Our results are fully compatible with those previously reported, both theoretical and experimental, the geometric shape of the cavities in hydrate being, and therefore, the steric constraints, responsible for some (but not all) preferential angles...
January 16, 2017: Physical Chemistry Chemical Physics: PCCP
John R Craig, James N Palmer, Kai Zhao
BACKGROUND: After sinus surgery, patients are commonly instructed to irrigate with saline irrigations with their heads over a sink and noses directed inferiorly (nose-to-floor). Although irrigations can penetrate the sinuses in this head position, no study has assessed whether sphenoid sinus penetration can be improved by irrigating with the nose directed superiorly (nose-to-ceiling). The purpose of this study was to use a validated computational fluid dynamics (CFD) model of sinus irrigations to assess the difference in sphenoid sinus delivery of irrigations after irrigating in a nose-to-floor vs nose-to-ceiling head position...
January 16, 2017: International Forum of Allergy & Rhinology
Alexander G Bruno, Hossein Mokhtarzadeh, Brett T Allaire, Kelsey R Velie, M Clara De Paolis Kaluza, Dennis E Anderson, Mary L Bouxsein
We created subject-specific musculoskeletal models of the thoracolumbar spine by incorporating spine curvature and muscle morphology measurements from computed tomography (CT) scans to determine the degree to which vertebral compressive and shear loading estimates are sensitive to variations in trunk anatomy. We measured spine curvature and trunk muscle morphology using spine CT scans of 125 men, and then created four different thoracolumbar spine models for each person: 1) height and weight adjusted (Ht/Wt models); 2) height, weight and spine curvature adjusted (+C models); 3) height, weight and muscle morphology adjusted (+M models); and 4) height, weight, spine curvature, and muscle morphology adjusted (+CM models)...
January 16, 2017: Journal of Orthopaedic Research: Official Publication of the Orthopaedic Research Society
Shawn S C Li, Lei Li
Systematic identification of binding partners for SH2 domains is important for understanding the biological function of the corresponding SH2 domain-containing proteins. Here, we describe two different web-accessible computer programs, SMALI and DomPep, for predicting binding ligands for SH2 domains. The former was developed using a Scoring Matrix method and the latter based on the Support Vector Machine model.
2017: Methods in Molecular Biology
N Haddad, D Jost, C Vaillant
Compartmentalization is a ubiquitous feature of cellular function. In the nucleus, early observations revealed a non-random spatial organization of the genome with a large-scale segregation between transcriptionally active-euchromatin-and silenced-heterochromatin-parts of the genome. Recent advances in genome-wide mapping and imaging techniques have strikingly improved the resolution at which nuclear genome folding can be analyzed and have revealed a multiscale spatial compartmentalization with increasing evidences that such compartment may indeed result from and participate to genome function...
January 14, 2017: Chromosome Research
Sebastian Schenkl, Holger Muggenthaler, Michael Hubig, Bodo Erdmann, Martin Weiser, Stefan Zachow, Andreas Heinrich, Felix Victor Güttler, Ulf Teichgräber, Gita Mall
Temperature-based death time estimation is based either on simple phenomenological models of corpse cooling or on detailed physical heat transfer models. The latter are much more complex but allow a higher accuracy of death time estimation, as in principle, all relevant cooling mechanisms can be taken into account.Here, a complete workflow for finite element-based cooling simulation is presented. The following steps are demonstrated on a CT phantom: Computer tomography (CT) scan Segmentation of the CT images for thermodynamically relevant features of individual geometries and compilation in a geometric computer-aided design (CAD) model Conversion of the segmentation result into a finite element (FE) simulation model Computation of the model cooling curve (MOD) Calculation of the cooling time (CTE) For the first time in FE-based cooling time estimation, the steps from the CT image over segmentation to FE model generation are performed semi-automatically...
January 14, 2017: International Journal of Legal Medicine
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