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19 pages, 5895 KiB  
Article
Brain Structural Correlates of EEG Network Hyperexcitability, Symptom Severity, Attention, and Memory in Borderline Personality Disorder
by Andrea Schlump, Bernd Feige, Swantje Matthies, Katharina von Zedtwitz, Isabelle Matteit, Thomas Lange, Kathrin Nickel, Katharina Domschke, Marco Reisert, Alexander Rau, Markus Heinrichs, Dominique Endres, Ludger Tebartz van Elst and Simon Maier
Brain Sci. 2025, 15(6), 592; https://doi.org/10.3390/brainsci15060592 - 31 May 2025
Viewed by 779
Abstract
Introduction: Previous neuroimaging studies have reported structural brain alterations and local network hyperexcitability in terms of increased slow-wave electroencephalography (EEG) activity in patients with borderline personality disorder (BPD). In particular, intermittent rhythmic delta and theta activity (IRDA/IRTA) has drawn attention in mental [...] Read more.
Introduction: Previous neuroimaging studies have reported structural brain alterations and local network hyperexcitability in terms of increased slow-wave electroencephalography (EEG) activity in patients with borderline personality disorder (BPD). In particular, intermittent rhythmic delta and theta activity (IRDA/IRTA) has drawn attention in mental health contexts due to its links with metabolic imbalances, neuronal stress, and emotional dysregulation—processes that are highly pertinent to BPD. These functional disturbances may be reflected in corresponding structural brain changes. The current study investigated cortical thickness and subcortical volumes in BPD and examined their associations with IRDA/IRTA events per minute, symptom severity, and neuropsychological measures. Methods: Seventy female BPD patients and 36 age-matched female healthy controls (HC) were included (for clinical EEG comparisons even 72 patients were available). IRDA/IRTA rates were assessed using an automatic independent component analyses (ICA) approach. T1-weighted MRI data were obtained using a MAGNETOM Prisma 3T system and analyzed with FreeSurfer (version 7.2) for subcortical structures and CAT12 for cortical thickness and global volume measurements. Psychometric assessments included questionnaires such as Borderline Symptom List (BSL-23) and Inventory of Personality Organization (IPO). Neuropsychological performance was evaluated with the Test for Attentional Performance (TAP), Culture Fair Intelligence Test (CFT-20-R), and Verbal Learning and Memory Test (VLMT). Results: Between-group comparisons exhibited no significant increase in IRDA/IRTA rates or structural abnormalities between the BPD and HC group. However, within the BPD group, cortical thickness of the right isthmus of the cingulate gyrus negatively correlated with the IRDA/IRTA difference (after minus before hyperventilation, HV; p < 0.001). Furthermore, BPD symptom severity (BSL-23) and IPO scores positively correlated with the thickness of the right rostral anterior cingulate cortex (p < 0.001), and IPO scores were associated with the thickness of the right temporal pole (p < 0.001). Intrinsic alertness (TAP) significantly correlated with relative cerebellar volume (p = 0.01). Discussion: While no group-level structural abnormalities were observed, correlations between EEG slowing, BPD symptom severity, and alertness with cortical thickness and/or subcortical volumes suggest a potential role of the anterior cingulate cortex, temporal pole, and cerebellum in emotion regulation and cognitive functioning in BPD. Future research employing multimodal EEG-MRI approaches may provide deeper insights into the neural mechanisms underlying BPD and guide personalized therapeutic strategies. Full article
(This article belongs to the Special Issue Application of MRI in Brain Diseases)
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24 pages, 14839 KiB  
Article
Assessing the Impact of Geospatial Susceptibility on the Rural Agricultural Landscapes of Village Settlements in Southwestern Nigeria
by John Adekunle Adesina, Yuanyuan Liu, Xiaolan Tang and Yujie Ren
Land 2024, 13(10), 1719; https://doi.org/10.3390/land13101719 - 20 Oct 2024
Cited by 2 | Viewed by 1515
Abstract
A theoretical framework for agricultural landscape pattern transitions in rural areas is proposed to fill the gap of current research with an empirical study in the Alabata farm settlement in Ogun State, Southwest Nigeria. Adopting the use of ArcGIS 10.8 and Surfer 27.3 [...] Read more.
A theoretical framework for agricultural landscape pattern transitions in rural areas is proposed to fill the gap of current research with an empirical study in the Alabata farm settlement in Ogun State, Southwest Nigeria. Adopting the use of ArcGIS 10.8 and Surfer 27.3 the surface area and volume of the ground surface degraded and exposed to harsh weather conditions due to both natural and man-made anthropogenic activities causing runoffs and continuous soil erosion were calculated, which have affected agricultural production and sent some of the farmers packing, abandoning their farmlands. The farm settlement within the total sampled frame area of 1.50 km2 covers a total distance of 5.11 km. The sample frame was divided into 36 frames with similar ecological microclimates, topographical features, terrain, and soil types that fell into either of the two identified soil types: 1 and 2. The study involved the completion of a questionnaire onsite using three major criteria and only 23 farmers responded positively to the few questions as farmers who were either living on the farm or working as hired laborers on-site at the time of the visit. The transition characteristics of agricultural landscape patterns as represented in abandoned, degraded farmlands and orchards are analyzed from a local perspective. Full article
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32 pages, 6924 KiB  
Article
Structural Outlier Detection and Zernike–Canterakis Moments for Molecular Surface Meshes—Fast Implementation in Python
by Mateusz Banach
Molecules 2024, 29(1), 52; https://doi.org/10.3390/molecules29010052 - 21 Dec 2023
Cited by 1 | Viewed by 2057
Abstract
Object retrieval systems measure the degree of similarity of the shape of 3D models. They search for the elements of the 3D model databases that resemble the query model. In structural bioinformatics, the query model is a protein tertiary/quaternary structure and the objective [...] Read more.
Object retrieval systems measure the degree of similarity of the shape of 3D models. They search for the elements of the 3D model databases that resemble the query model. In structural bioinformatics, the query model is a protein tertiary/quaternary structure and the objective is to find similarly shaped molecules in the Protein Data Bank. With the ever-growing size of the PDB, a direct atomic coordinate comparison with all its members is impractical. To overcome this problem, the shape of the molecules can be encoded by fixed-length feature vectors. The distance of a protein to the entire PDB can be measured in this low-dimensional domain in linear time. The state-of-the-art approaches utilize Zernike–Canterakis moments for the shape encoding and supply the retrieval process with geometric data of the input structures. The BioZernike descriptors are a standard utility of the PDB since 2020. However, when trying to calculate the ZC moments locally, the issue of the deficiency of libraries readily available for use in custom programs (i.e., without relying on external binaries) is encountered, in particular programs written in Python. Here, a fast and well-documented Python implementation of the Pozo–Koehl algorithm is presented. In contrast to the more popular algorithm by Novotni and Klein, which is based on the voxelized volume, the PK algorithm produces ZC moments directly from the triangular surface meshes of 3D models. In particular, it can accept the molecular surfaces of proteins as its input. In the presented PK-Zernike library, owing to Numba’s just-in-time compilation, a mesh with 50,000 facets is processed by a single thread in a second at the moment order 20. Since this is the first time the PK algorithm is used in structural bioinformatics, it is employed in a novel, simple, but efficient protein structure retrieval pipeline. The elimination of the outlying chain fragments via a fast PCA-based subroutine improves the discrimination ability, allowing for this pipeline to achieve an 0.961 area under the ROC curve in the BioZernike validation suite (0.997 for the assemblies). The correlation between the results of the proposed approach and of the 3D Surfer program attains values up to 0.99. Full article
(This article belongs to the Section Computational and Theoretical Chemistry)
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17 pages, 9112 KiB  
Article
Analysis of Peak Ground Acceleration and Seismogenic Fault Characteristics of the Mw7.8 Earthquake in Turkey
by Yushi Duan, Jingshan Bo, Da Peng, Qi Li, Wei Wan and Wenhao Qi
Appl. Sci. 2023, 13(19), 10896; https://doi.org/10.3390/app131910896 - 30 Sep 2023
Cited by 10 | Viewed by 4230
Abstract
A Mw7.8 earthquake struck Turkey on 6 February 2023, causing severe casualties and economic losses. This paper investigates the characteristics of strong ground motion and seismogenic fault of the earthquake. We collected and processed the strong ground motion records of 379 stations using [...] Read more.
A Mw7.8 earthquake struck Turkey on 6 February 2023, causing severe casualties and economic losses. This paper investigates the characteristics of strong ground motion and seismogenic fault of the earthquake. We collected and processed the strong ground motion records of 379 stations using Matlab, SeismoSignal, and Surfer software: Matlab (Version R2016a), SeismoSignal (Version 5.1.0), and Surfer (Version 23.0.15), and obtained the peak ground acceleration (PGA) contour map. We analyzed the near-fault effect, the fault locking segment effect, and the trampoline effect of the earthquake based on the spatial distribution of PGA, the fault geometry, and slip distribution. We found that the earthquake generated a very strong ground motion concentration effect in the near-fault area, with the maximum PGA exceeding 2000 cm/s2. However, the presence of fault locking segments influenced the spatial distribution of ground motion, resulting in four significant PGA high-value concentration areas at a local dislocation, a turning point, and the end of the East Anatolian Fault. We also revealed for the first time the typical manifestation of the trampoline effect in this earthquake, which was characterized by a large vertical acceleration with a positive direction significantly larger than the negative direction. This paper provides an important reference for understanding the seismogenic mechanism, damage mode, characteristics, and strong earthquake law of the Turkey earthquake. Full article
(This article belongs to the Special Issue Advances in Geosciences: Techniques, Applications, and Challenges)
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15 pages, 349 KiB  
Article
Development and Application of Local Coastal Knowledge: Insights from New Zealand Surfers
by Oakley Campbell and Shane Orchard
Coasts 2023, 3(3), 175-189; https://doi.org/10.3390/coasts3030011 - 3 Jul 2023
Cited by 4 | Viewed by 1823
Abstract
Through their accumulated experiences with coastal environments, surfers may be uniquely qualified as a source of local knowledge on surf breaks and wider coastal management topics. Despite popular associations between surfers and the environment, critical enquiries are needed to establish the scope and [...] Read more.
Through their accumulated experiences with coastal environments, surfers may be uniquely qualified as a source of local knowledge on surf breaks and wider coastal management topics. Despite popular associations between surfers and the environment, critical enquiries are needed to establish the scope and depth of surfers’ knowledge and the processes that may influence its development. In this study, we expected that relationships between surfers and the coastal environment would be highly variable and dependent upon several outside factors, including individual motivations and biases. This broad hypothesis was tested through an oral history study of 15 New Zealand surfers, which examined the development of coastal environment knowledge through surfing experiences and explored its applications to resource management in New Zealand. Surfers can develop a unique local knowledge of the coast that is often specific to their favourite locations but can also include regional insights obtained through site-scale comparisons. These may include relatively detailed observations that are typically difficult to detect or measure and that are primarily generated through sustained surfing experiences. Socio-cultural factors, including gender stereotypes, localism, equipment bias, and interaction with accessibility, were identified as key influences on individual motivations and knowledge generation contexts. This study argues that surfers’ perspectives are critical to informing management decisions in the coastal environment. Knowledge residing in the surfing community is dependent on individual associations with surf breaks, yet it can be harnessed across meaningful scales to inform coastal management. Moreover, the generation of local knowledge through surfing experiences adds to the societal benefits of protecting surf breaks. Full article
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16 pages, 2331 KiB  
Article
SMART Drumlines Ineffective in Catching White Sharks in the High Energy Capes Region of Western Australia: Acoustic Detections Confirm That Sharks Are Not Always Amenable to Capture
by Stephen M. Taylor, Jason How, Michael J. Travers, Stephen J. Newman, Silas Mountford, Daniela Waltrick, Christopher E. Dowling, Ainslie Denham and Daniel J. Gaughan
Biology 2022, 11(10), 1537; https://doi.org/10.3390/biology11101537 - 20 Oct 2022
Cited by 3 | Viewed by 2992
Abstract
The management of human-shark interactions can benefit from the implementation of effective shark hazard mitigation measures. A Shark-Management-Alert-in-Real-Time (SMART) drumline trial in the Capes region of Western Australia was instigated after several serious incidents involving surfers and white sharks (Carcharodon carcharias). [...] Read more.
The management of human-shark interactions can benefit from the implementation of effective shark hazard mitigation measures. A Shark-Management-Alert-in-Real-Time (SMART) drumline trial in the Capes region of Western Australia was instigated after several serious incidents involving surfers and white sharks (Carcharodon carcharias). The project aimed to determine whether white sharks (target species), which were relocated after capture, remained offshore using satellite and acoustic tagging. Over a 27-month period, 352 fish were caught, 55% of which comprised tiger sharks (Galeocerdo cuvier). Ninety-one percent of animals were released alive in good condition. Only two white sharks were caught; both were relocated ≥ 1 km offshore before release and moved immediately further offshore after capture, remaining predominately in offshore waters for the duration of their 54-day and 186-day tag deployments. Our results confirm that desirable animal welfare outcomes can be achieved using SMART drumlines when response times are minimised. The low target catches and the detection of 24 other tagged white sharks within the study area supported the decision to cease the trial. Our results reiterate there is no simple remedy for dealing with the complexities of shark hazards and reinforce the importance of trialing mitigation measures under local conditions. Full article
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13 pages, 748 KiB  
Article
Lateralizing Characteristics of Morphometric Changes to Hippocampus and Amygdala in Unilateral Temporal Lobe Epilepsy with Hippocampal Sclerosis
by Hyunjin Jo, Jeongsik Kim, Dongyeop Kim, Yoonha Hwang, Daewon Seo, Seungbong Hong and Young-Min Shon
Medicina 2022, 58(4), 480; https://doi.org/10.3390/medicina58040480 - 26 Mar 2022
Cited by 4 | Viewed by 2674
Abstract
Background andObjective: In the present study, a detailed investigation of substructural volume change in the hippocampus (HC) and amygdala (AMG) was performed and the association with clinical features in patients with mesial temporal lobe epilepsy with hippocampal sclerosis (TLE-HS) determined. Methods: The [...] Read more.
Background andObjective: In the present study, a detailed investigation of substructural volume change in the hippocampus (HC) and amygdala (AMG) was performed and the association with clinical features in patients with mesial temporal lobe epilepsy with hippocampal sclerosis (TLE-HS) determined. Methods: The present study included 22 patients with left-sided TLE-HS (LTLE-HS) and 26 patients with right-sided TLE-HS (RTLE-HS). In addition, 28 healthy controls underwent high-resolution T2-weighted image (T2WI) and T1-weighted image (T1WI) MRI scanning. Subfield analysis of HC and AMG was performed using FreeSurfer version 6.0. Results: Patients with TLE-HS showed a decrease in the volume of substructures in both HC and AMG, and this change was observed on the contralateral side and the ipsilateral side with HS. The volume reduction pattern of substructures showed laterality-dependent characteristics. Patients with LTLE-HS had smaller volumes of the ipsilateral subiculum (SUB), contralateral SUB, and ipsilateral cortical nucleus of AMG than patients with RTLE-HS. Patients with RTLE-HS had reduced ipsilateral cornu ammonis (CA) 2/3 and contralateral cortico-amygdaloid transition area (CAT) volumes. The relationship between clinical variables and subregions was different based on the lateralization of the seizure focus. Focal to bilateral tonic-clonic seizures (FTBTCS) was associated with contralateral and ipsilateral side subregions only in LTLE-HS. The abdominal FAS was associated with the volume reduction of AMG subregions only in LTLE-HS, but the volume reduction was less than in patients without FAS. Conclusions: The results indicate that unilateral TLE-HS is a bilateral disease that shows different laterality-dependent characteristics based on the subfield analysis of HC and AMG. Subfield volumes of HC and AMG were associated with clinical variables, and the more damaged substructures depended on laterality in TLE-HS. These findings support the evidence that LTLE-HS and RTLE-HS are disparate epilepsy entities rather than simply identical syndromes harboring a mesial temporal lesion. In addition, the presence of FAS supports good localization value, and abdominal FAS has a high localization value, especially in patients with LTLE-HS. Full article
(This article belongs to the Section Neurology)
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14 pages, 307 KiB  
Article
Planning Tourism in Protected Natural Areas: Safety, Soft Law and Conflict Management between Beach Users. The Case of Surf in Aljezur, Portugal
by Virgílio Machado, Joaquim Pinto Contreiras and Ana Patrícia Duarte
Sustainability 2021, 13(19), 10739; https://doi.org/10.3390/su131910739 - 27 Sep 2021
Cited by 11 | Viewed by 3033
Abstract
The intensification of tourism in coastal areas can increase planning problems, with potential conflicts amongst beach users affecting their safety perceptions and, ultimately, their tourist experience. Therefore, this constitutes an important concern for local authorities. The present study was conducted on an environmentally [...] Read more.
The intensification of tourism in coastal areas can increase planning problems, with potential conflicts amongst beach users affecting their safety perceptions and, ultimately, their tourist experience. Therefore, this constitutes an important concern for local authorities. The present study was conducted on an environmentally sensitive tourism destination located in a protected natural area in the Algarve, Portugal, with a quite significant level of surf tourism activities-the Aljezur municipality. In total, 245 surfers and 282 bathers were surveyed as these beach user groups have been observed to have a potential for intergroup conflict. Data were collected regarding their perceptions of personal safety, conflicts between beach users, and conflict management strategies. The respondents were also surveyed regarding how local authorities can provide strategies of soft law for a more sustainable management of surfing tourism. The findings revealed a consensus about the safety of Aljezur beaches and existence of perceived low conflict levels amongst beach users. The strategies more valued by respondents to promote surfing tourism development in the territory include the preservation of the natural resources and the developed of local regulation. Overall, these findings can be useful to the sustainable management of the surfing tourism in the territory. Full article
(This article belongs to the Special Issue Urban and Territorial Planning and Tourism)
13 pages, 1477 KiB  
Article
Assessment of Natural Radioactivity and Radiological Risks in River Sediments from Calabria (Southern Italy)
by Francesco Caridi, Marcella Di Bella, Giuseppe Sabatino, Giovanna Belmusto, Maria Rita Fede, Davide Romano, Francesco Italiano and Antonio Francesco Mottese
Appl. Sci. 2021, 11(4), 1729; https://doi.org/10.3390/app11041729 - 15 Feb 2021
Cited by 38 | Viewed by 3621
Abstract
This study was developed to carry out a comprehensive radiological assessment of natural radioactivity for river sediment samples from Calabria, southern Italy, and to define a baseline background for the area on a radiation map. In the studied area, elevated levels of natural [...] Read more.
This study was developed to carry out a comprehensive radiological assessment of natural radioactivity for river sediment samples from Calabria, southern Italy, and to define a baseline background for the area on a radiation map. In the studied area, elevated levels of natural radionuclides are expected, due to the outcropping acidic intrusive and metamorphic rocks from which the radioactive elements derive. To identify and quantify the natural radioisotopes, ninety river sediment samples from nine selected coastal sampling points (ten samples for each point) were collected as representative of the Ionian and the Tyrrhenian coastline of Calabria. The samples were analyzed using a gamma ray spectrometer equipped with a high-purity germanium (HPGe) detector. The values of mean activity concentrations of 226Ra, 232Th and 40K measured for the studied samples are (21.3 ± 6.3) Bq kg−1, (30.3 ± 4.5) Bq kg−1 and (849 ± 79) Bq kg−1, respectively. The calculated radiological hazard indices showed average values of 63 nGy h−1 (absorbed dose rate), 0.078 mSv y−1 (effective dose outdoors), 0.111 mSv y−1 (effective dose indoors), 63 Bq kg−1 (radium equivalent), 0.35 (Hex), 0.41 (Hin), 0.50 (activity concentration index) and 458 µSv y−1 (Annual Gonadal Equivalent Dose, AGED). In order to delineate the spatial distribution of natural radionuclides on the radiological map and to identify the areas with low, medium and high radioactivity values, the Surfer 10 software was employed. Finally, the multivariate statistical analysis was performed to deduce the interdependency and any existing relationships between the radiological indices and the concentrations of the radionuclides. The results of this study, also compared with values of other locations of the Italian Peninsula characterized by similar local geological conditions, can be used as a baseline for future investigations about radioactivity background in the investigated area. Full article
(This article belongs to the Special Issue Advances in Environmental Applied Physics)
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14 pages, 227 KiB  
Article
Working for a Sustainable Surfing Community: Becoming a Local Surfer at a New Home Destination
by Hanbeom Kim and Sun-Yong Kwon
Sustainability 2020, 12(17), 6865; https://doi.org/10.3390/su12176865 - 24 Aug 2020
Cited by 6 | Viewed by 3910
Abstract
South Korea used to be a non-surfing region until it experienced a remarkable realization of the surfing phenomenon, the so-called “surfing boom”, during the past couple of decades. The nonexistence of surfing communities or cultures offers a unique context that surfers have to [...] Read more.
South Korea used to be a non-surfing region until it experienced a remarkable realization of the surfing phenomenon, the so-called “surfing boom”, during the past couple of decades. The nonexistence of surfing communities or cultures offers a unique context that surfers have to deal with to become local surfers. The migration status of surfers further complicates the process of local surfer identity construction. This particular context provided migrant surfers with unique socio-spatial challenges and tasks that led them to a certain desire for sustainable surfing milieu. This paper aims to explore the experiences of early migrant surfers when constructing their local surfer identity. Data were collected through fieldwork, in-depth interviews, and document analysis. The early migrant surfers perceived becoming local surfers to be a process of making a new life while they were settling on their new “home”. Thus, they desired a sustainable surfing environment not only with the surf breaks but also with the whole regional community they live in. Hence, becoming a local surfer was becoming a local villager at the same time. They put forth multilateral community endeavors to construct and maintain social and emotional bonds with local authorities, local native residents, and the community environment. Through their interactions with the wider rural community, it was hoped that they would also actually contribute to the formation and maintenance of that rural community for sustainable surfing. Full article
(This article belongs to the Special Issue Sustainable Physical Activity, Sport and Active Recreation)
17 pages, 5973 KiB  
Article
Sharkeye: Real-Time Autonomous Personal Shark Alerting via Aerial Surveillance
by Robert Gorkin, Kye Adams, Matthew J Berryman, Sam Aubin, Wanqing Li, Andrew R Davis and Johan Barthelemy
Drones 2020, 4(2), 18; https://doi.org/10.3390/drones4020018 - 4 May 2020
Cited by 34 | Viewed by 12341
Abstract
While aerial shark spotting has been a standard practice for beach safety for decades, new technologies offer enhanced opportunities, ranging from drones/unmanned aerial vehicles (UAVs) that provide new viewing capabilities, to new apps that provide beachgoers with up-to-date risk analysis before entering the [...] Read more.
While aerial shark spotting has been a standard practice for beach safety for decades, new technologies offer enhanced opportunities, ranging from drones/unmanned aerial vehicles (UAVs) that provide new viewing capabilities, to new apps that provide beachgoers with up-to-date risk analysis before entering the water. This report describes the Sharkeye platform, a first-of-its-kind project to demonstrate personal shark alerting for beachgoers in the water and on land, leveraging innovative UAV image collection, cloud-hosted machine learning detection algorithms, and reporting via smart wearables. To execute, our team developed a novel detection algorithm trained via machine learning based on aerial footage of real sharks and rays collected at local beaches, hosted and deployed the algorithm in the cloud, and integrated push alerts to beachgoers in the water via a shark app to run on smartwatches. The project was successfully trialed in the field in Kiama, Australia, with over 350 detection events recorded, followed by the alerting of multiple smartwatches simultaneously both on land and in the water, and with analysis capable of detecting shark analogues, rays, and surfers in average beach conditions, and all based on ~1 h of training data in total. Additional demonstrations showed potential of the system to enable lifeguard-swimmer communication, and the ability to create a network on demand to enable the platform. Our system was developed to provide swimmers and surfers with immediate information via smart apps, empowering lifeguards/lifesavers and beachgoers to prevent unwanted encounters with wildlife before it happens. Full article
(This article belongs to the Special Issue Drone Technology for Wildlife and Human Management)
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19 pages, 4639 KiB  
Article
Urban Crowd Detection Using SOM, DBSCAN and LBSN Data Entropy: A Twitter Experiment in New York and Madrid
by Mohamed Sakkari, Abeer D. Algarni and Mourad Zaied
Electronics 2019, 8(6), 692; https://doi.org/10.3390/electronics8060692 - 20 Jun 2019
Cited by 2 | Viewed by 4234
Abstract
The surfer and the physical location are two important concepts associated with each other in the social network-based localization service. This work consists of studying urban behavior based on location-based social networks (LBSN) data; we focus especially on the detection of abnormal events. [...] Read more.
The surfer and the physical location are two important concepts associated with each other in the social network-based localization service. This work consists of studying urban behavior based on location-based social networks (LBSN) data; we focus especially on the detection of abnormal events. The proposed crowd detection system uses the geolocated social network provided by the Twitter application programming interface (API) to automatically detect the abnormal events. The methodology we propose consists of using an unsupervised competitive learning algorithm (self-organizing map (SOM)) and a density-based clustering method (density-based spatial clustering of applications with noise (DBCSAN)) to identify and detect crowds. The second stage is to build the entropy model to determine whether the detected crowds fit into the daily pattern with reference to a spatio-temporal entropy model, or whether they should be considered as evidence that something unusual occurs in the city because of their number, size, location and time of day. To detect an abnormal event in the city, it is sufficient to determine the real entropy model and to compare it with the reference model. For the normal day, the reference model is constructed offline for each time interval. The obtained results confirm the effectiveness of our method used in the first stage (SOM and DBSCAN stage) to detect and identify clusters dynamically, and imitating human activity. These findings also clearly confirm the detection of special days in New York City (NYC), which proves the performance of our proposed model. Full article
(This article belongs to the Section Networks)
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24 pages, 1782 KiB  
Article
PL-PatchSurfer: A Novel Molecular Local Surface-Based Method for Exploring Protein-Ligand Interactions
by Bingjie Hu, Xiaolei Zhu, Lyman Monroe, Mark G. Bures and Daisuke Kihara
Int. J. Mol. Sci. 2014, 15(9), 15122-15145; https://doi.org/10.3390/ijms150915122 - 27 Aug 2014
Cited by 21 | Viewed by 10134
Abstract
Structure-based computational methods have been widely used in exploring protein-ligand interactions, including predicting the binding ligands of a given protein based on their structural complementarity. Compared to other protein and ligand representations, the advantages of a surface representation include reduced sensitivity to subtle [...] Read more.
Structure-based computational methods have been widely used in exploring protein-ligand interactions, including predicting the binding ligands of a given protein based on their structural complementarity. Compared to other protein and ligand representations, the advantages of a surface representation include reduced sensitivity to subtle changes in the pocket and ligand conformation and fast search speed. Here we developed a novel method named PL-PatchSurfer (Protein-Ligand PatchSurfer). PL-PatchSurfer represents the protein binding pocket and the ligand molecular surface as a combination of segmented surface patches. Each patch is characterized by its geometrical shape and the electrostatic potential, which are represented using the 3D Zernike descriptor (3DZD). We first tested PL-PatchSurfer on binding ligand prediction and found it outperformed the pocket-similarity based ligand prediction program. We then optimized the search algorithm of PL-PatchSurfer using the PDBbind dataset. Finally, we explored the utility of applying PL-PatchSurfer to a larger and more diverse dataset and showed that PL-PatchSurfer was able to provide a high early enrichment for most of the targets. To the best of our knowledge, PL-PatchSurfer is the first surface patch-based method that treats ligand complementarity at protein binding sites. We believe that using a surface patch approach to better understand protein-ligand interactions has the potential to significantly enhance the design of new ligands for a wide array of drug-targets. Full article
(This article belongs to the Special Issue Proteins and Protein-Ligand Interactions)
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