scholarly journals Patient-Specific Bone Multiscale Modelling, Fracture Simulation and Risk Analysis—A Survey

Materials ◽  
2019 ◽  
Vol 13 (1) ◽  
pp. 106
Author(s):  
Amadeus C. S. Alcântara ◽  
Israel Assis ◽  
Daniel Prada ◽  
Konrad Mehle ◽  
Stefan Schwan ◽  
...  
Keyword(s):  
Risk Analysis ◽  
Bone Fracture ◽  
Computational Modelling ◽  
Bone Geometry ◽  
Patient Specific ◽  
Section 8 ◽  
Fracture Simulation ◽  
Starting Point ◽  
Bone Section ◽  
Selection Of

This paper provides a starting point for researchers and practitioners from biology, medicine, physics and engineering who can benefit from an up-to-date literature survey on patient-specific bone fracture modelling, simulation and risk analysis. This survey hints at a framework for devising realistic patient-specific bone fracture simulations. This paper has 18 sections: Section 1 presents the main interested parties; Section 2 explains the organzation of the text; Section 3 motivates further work on patient-specific bone fracture simulation; Section 4 motivates this survey; Section 5 concerns the collection of bibliographical references; Section 6 motivates the physico-mathematical approach to bone fracture; Section 7 presents the modelling of bone as a continuum; Section 8 categorizes the surveyed literature into a continuum mechanics framework; Section 9 concerns the computational modelling of bone geometry; Section 10 concerns the estimation of bone mechanical properties; Section 11 concerns the selection of boundary conditions representative of bone trauma; Section 12 concerns bone fracture simulation; Section 13 presents the multiscale structure of bone; Section 14 concerns the multiscale mathematical modelling of bone; Section 15 concerns the experimental validation of bone fracture simulations; Section 16 concerns bone fracture risk assessment. Lastly, glossaries for symbols, acronyms, and physico-mathematical terms are provided.

SAMPL7 TrimerTrip Host-Guest Binding Poses and Binding Affinities from Spherical-Coordinates-Biased Simulations

2020 ◽  
Author(s):  
Zhaoxi Sun
Keyword(s):  
Free Energy ◽  
Computational Modelling ◽  
Free Energy Calculations ◽  
Energy Estimates ◽  
Binding Affinities ◽  
Spherical Coordinates ◽  
Collective Variables ◽  
Guest Binding ◽  
Starting Point ◽  
Sampl Challenge

Host-guest binding remains a major challenge in modern computational modelling. The newest 7<sup>th</sup> statistical assessment of the modeling of proteins and ligands (SAMPL) challenge contains a new series of host-guest systems. The TrimerTrip host binds to 16 structurally diverse guests. Previously, we have successfully employed the spherical coordinates as the collective variables coupled with the enhanced sampling technique metadynamics to enhance the sampling of the binding/unbinding event, search for possible binding poses and predict the binding affinities in all three host-guest binding cases of the 6<sup>th</sup> SAMPL challenge. In this work, we employed the same protocol to investigate the TrimerTrip host in the SAMPL7 challenge. As no binding pose is provided by the SAMPL7 host, our simulations initiate from randomly selected configurations and are proceeded long enough to obtain converged free energy estimates and search for possible binding poses. The predicted binding affinities are in good agreement with the experimental reference, and the obtained binding poses serve as a nice starting point for end-point or alchemical free energy calculations.

Tobacco’s Appeal to the Senses and the Early Modern Smoker’s Still Life

2020 ◽  
pp. 123-150
Author(s):  
Julia Saviello
Keyword(s):  
Still Life ◽  
Sense Data ◽  
Complex Image ◽  
Starting Point ◽  
Depth Analysis ◽  
Tobacco Pipes ◽  
Five Senses ◽  
The Senses ◽  
Cut Tobacco ◽  
Selection Of

Smell and taste – of the five senses these are the two most strongly stimulated by smoking tobacco. The article presents an in-depth analysis of the reflection of both these forms of sensory perception in textual and visual sources concerning the early consumption of the herb. In a first step, tobacco’s changing reception, first as medicine and then as stimulant, is traced through the years of its increasing distribution in Europe, starting in the middle of the 16th century. As this overview reveals, at that time the still little known substance gave rise to new forms of sense perception. Following recent studies on smell and gustation, which have stressed the need to take into account the interactions between these senses, the article probes the manifold stimulation of the senses by tobacco with reference to allegorical representations and genre scenes addressing the five senses. The smoking of tobacco was thematized in both of these art forms as a means of visualizing either smell or taste. Yet, these depictions show no indication of any deliberate engagement with the exchange of sense data between mouth and nose. The question posed at the end of this paper is whether this holds true also for early smoker’s still lifes. In the so-called toebakjes or rookertjes, a subgenre of stilllife painting that, like tobacco, was still a novelty at the beginning of the 17th century, various smoking paraphernalia – such as rolled or cut tobacco, pipes and tins – are arrayed with various kinds of foods and drinks. Finally, the article addresses a selection of such smoker’s still lifes, using the toebakje by Pieter Claesz., probably the first of its kind, as a starting point and the work by Georg Flegel as a comparative example. Through their selection of objects, both offer a complex image of how tobacco engages different senses.

CARACTERIZAÇÃO GEOAMBIENTAL DO MUNICÍPIO DE MILAGRES/CE

2019 ◽  
Vol 21 (2) ◽  
pp. 925-935
Author(s):  
Thais Dos Anjos Soares ◽  
Sinara Gomes De Souza ◽  
Simone Cardoso Ribeiro
Keyword(s):  
Risk Analysis ◽  
Physical Geography ◽  
Work Place ◽  
Environmental Characteristics ◽  
Geomorphological Processes ◽  
Constituent Elements ◽  
Selection Of ◽  
Area Of Study

Para compreensão da dinâmica do espaço natural, a Geografia Física possuiu inúmeras interdisciplinaridades que a acompanham, e a caracterização geoambiental é uma delas, no propósito de reconhecimento dos elementos constituintes da paisagem. O presente trabalho foca na caracterização geoambiental do município de Milagres, município do sul cearense, e teve como metodologia, pesquisa bibliográfica e cartográfica acerca dos elementos geoambientais da área de estudo, assim como a elaboração de material cartográfico utilizando os programas ArcGis e Qgis. Partindo desse material foi realizado uma breve descrição deste município, focando fundamentalmente nas características ambientais. É essencial o estudo da área em que irá realizar pesquisas, buscando o aprofundamento dos saberes de seus aspectos geoambientais para se obter uma prévia do conhecimento do local que irá ser trabalhado.Palavras-chave: Caracterização Geoambiental; Cariri cearense; Milagres/CE. ABSTRACTFor the dynamics of the natural space, a physical geography had numerous interdisciplinarities that accompany it, and a geoenvironmental characterization is one of them, without the purpose of recognition of the constituent elements of the landscape. The process of analysis of the processes of risk analysis and analysis of the morphosculpture processes and their use in the soil and in the health and sciences / EC systems, which studies the thematic knowledge of geomorphological processes considering the knowledge about nature and values of culture and local landscape, however, the geoenvironmental characterization work of the municipality of Milagres / CE. The work had as a methodological objective, bibliographical research and the translation of the geoenvironmental elements of the study area. For this work, cartographic material was elaborated using the programs ArcGis and Qgis. Starting from this material was a detailed description of its area of study, as well as one of its environmental characteristics. What is essential for the selection of geoenvironmental data to obtain a preview of the knowledge about the work place that will be realized.Keywords: Geoenvironmental Characterization; Cariri cearense; Milagres/CE. RESUMENPara comprender la dinámica del espacio natural, la Geografía Física tiene numerosas interdisciplinarías que la acompañan, y la caracterización geoambiental es una de ellas, para reconocer los elementos constitutivos del paisaje. El presente trabajo se centra en la caracterización geoambiental del municipio de Milagres, municipio de sul cearense, y tuvo como metodología, investigación bibliográfica y cartográfica sobre los elementos geoambientales del área de estudio, así como la elaboración de material cartográfico utilizando los programas ArcGis y Qgis. A partir de este material se realizó una breve descripción de este municipio, centrándose principalmente en las características ambientales. Es esencial estudiar el área en la que realizar investigaciones, buscando profundizar el conocimiento de sus aspectos geoambientales para obtener un conocimiento previo del lugar donde se trabajará.Palabras clave: caracterización geoambiental; Cariri Ceará; Milagros / CE.

Design of Inhibitors for Glyceraldehyde-3-phosphate Dehydrogenase (GAPDH) Enzyme of Leishmania mexicana

2020 ◽  
Vol 16 (6) ◽  
pp. 784-795
Author(s):  
Krisnna M.A. Alves ◽  
Fábio José Bonfim Cardoso ◽  
Kathia M. Honorio ◽  
Fábio A. de Molfetta
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Binding Site ◽  
Point Of View ◽  
New Drugs ◽  
Leishmania Mexicana ◽  
Receptor Complexes ◽  
Starting Point ◽  
Dynamics Simulations ◽  
Selection Of

Background:: Leishmaniosis is a neglected tropical disease and glyceraldehyde 3- phosphate dehydrogenase (GAPDH) is a key enzyme in the design of new drugs to fight this disease. Objective:: The present study aimed to evaluate potential inhibitors of GAPDH enzyme found in Leishmania mexicana (L. mexicana). Methods: A search for novel antileishmanial molecules was carried out based on similarities from the pharmacophoric point of view related to the binding site of the crystallographic enzyme using the ZINCPharmer server. The molecules selected in this screening were subjected to molecular docking and molecular dynamics simulations. Results:: Consensual analysis of the docking energy values was performed, resulting in the selection of ten compounds. These ligand-receptor complexes were visually inspected in order to analyze the main interactions and subjected to toxicophoric evaluation, culminating in the selection of three compounds, which were subsequently submitted to molecular dynamics simulations. The docking results showed that the selected compounds interacted with GAPDH from L. mexicana, especially by hydrogen bonds with Cys166, Arg249, His194, Thr167, and Thr226. From the results obtained from molecular dynamics, it was observed that one of the loop regions, corresponding to the residues 195-222, can be related to the fitting of the substrate at the binding site, assisting in the positioning and the molecular recognition via residues responsible for the catalytic activity. Conclusion:: he use of molecular modeling techniques enabled the identification of promising compounds as inhibitors of the GAPDH enzyme from L. mexicana, and the results obtained here can serve as a starting point to design new and more effective compounds than those currently available.

scholarly journals Towards Patient-Specific Computational Modelling of Articular Cartilage on the Basis of Advanced Multiparametric MRI Techniques

2019 ◽  
Vol 9 (1) ◽  
Author(s):  
Kevin Linka ◽  
Amelie Schäfer ◽  
Markus Hillgärtner ◽  
Mikhail Itskov ◽  
Matthias Knobe ◽  
...  
Keyword(s):  
Articular Cartilage ◽  
Computational Modelling ◽  
Multiparametric Mri ◽  
Patient Specific

Reflections on the theme issue outcomes

2016 ◽  
Vol 8 (4) ◽  
pp. 504-510
Author(s):  
Gunjan M. Sanjeev ◽  
Richard Teare
Keyword(s):  
Customer Service ◽  
Hospitality Industry ◽  
Theme Issue ◽  
Policy Makers ◽  
Content Type ◽  
Starting Point ◽  
Cost Competitiveness ◽  
Hotel Sector ◽  
Practical Implications ◽  
Selection Of

Purpose The paper aims to profile the theme issue of Worldwide Hospitality and Tourism Themes titled “How is the need for innovation being addressed by the Indian hospitality industry?” with reference to the experiences of the theme editor, contributors from the industry and academia and the theme issue outcomes. Design/methodology/approach The paper uses structured questions to enable the theme editor to reflect on the rationale for their theme issue question, the starting-point, the selection of the writing team and material and the editorial process. Findings It highlights recent innovations that have taken place in the Indian hospitality industry especially in the areas of customer service, cost competitiveness, culinary management, revenue management and technology. Practical implications As hotel sector investment in India intensifies, this theme issue will be of interest to hoteliers, policy makers, analysts and others interested in the role that innovation can play in helping to facilitate differentiation between competing hotel products and services. Originality/value There is limited literature available on industry innovations in the Indian context. All the papers in this theme issue were written after several cycles of interaction between academics and practitioners and so they incorporate real–time, relevant and contemporary data.

Prosecutors and Sentencing

2021 ◽  
pp. 152-170
Author(s):  
Nora V. Demleitner
Keyword(s):  
Criminal Justice ◽  
Bargaining Power ◽  
Civil Law ◽  
Decisive Role ◽  
Criminal Record ◽  
Diversion Programs ◽  
Criminal Conviction ◽  
Starting Point ◽  
Trial Judges ◽  
Selection Of

Prosecutorial decisions play an important, and sometimes a decisive, role in a defendant’s ultimate sentence. They begin with the selection of charges and may end with a recommendation on clemency or expungement of a criminal conviction. The influence of prosecutors over the sentence, therefore, is far more extensive than that of any other official. The charging decision sets the starting point for the sentence range. The prosecution tends to control entry into diversion programs that may spare an offender a criminal record after complying with a set of requirements. Plea bargains, which have become more frequent even in Europe’s civil law countries, usually focus on the type and scope of the criminal justice sentence. Mandatory minimum sentences, mandatory aggravators, and stacked charges provide prosecutors with overwhelming bargaining power, causing many defendants to waive their right to a trial. Judges tend to follow the parties’ agreements and impose the recommended sentence. In many states prosecutors routinely weigh in on parole decisions and determine whether to proceed against defendants for supervision violations. Even in clemency decisions, they frequently submit a recommendation.

Military Targeting in the Context of Self-Defence Actions

2015 ◽  
Vol 84 (1) ◽  
pp. 3-28 ◽  
Author(s):  
James A. Green ◽  
Christopher P.M. Waters
Keyword(s):  
Target Selection ◽  
Jus In Bello ◽  
Customary International Law ◽  
Jus Ad Bellum ◽  
Conceptual Clarity ◽  
Starting Point ◽  
Definition Of ◽  
The Relationship ◽  
Self Defence ◽  
Selection Of

For self-defence actions to be lawful, they must be directed at military targets. The absolute prohibition on non-military targeting under the jus in bello is well known, but the jus ad bellum also limits the target selection of states conducting defensive operations. Restrictions on targeting form a key aspect of the customary international law criteria of necessity and proportionality. In most situations, the jus in bello will be the starting point for the definition of a military targeting rule. Yet it has been argued that there may be circumstances when the jus ad bellum and the jus in bello do not temporally or substantively overlap in situations of self-defence. In order to address any possible gaps in civilian protection, and to bring conceptual clarity to one particular dimension of the relationship between the two regimes, this article explores the independent sources of a military targeting rule. The aim is not to displace the jus in bello as the ‘lead’ regime on how targeting decisions must be made, or to undermine the traditional separation between the two ‘war law’ regimes. Rather, conceptual light is shed on a sometimes assumed but generally neglected dimension of the jus ad bellum’s necessity and proportionality criteria that may, in limited circumstances, have significance for our understanding of human protection during war.

Sign in / Sign up

Export Citation Format

Share Document