encounter complex
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2021 ◽  
Vol 6 (3) ◽  
pp. 1-12
Author(s):  
Sharifah FHahriyah Syed Abas ◽  
Jasmani Bidin ◽  
Nurul Aatikah Abdul

Many workplaces encounter complex problems in preparing an optimal work scheduling to meet the 24 hours work demand especially in shift working hours. The schedule needs to consider many constraints and multi objectives at the same time. A mathematical model such as Goal programming is able to cater this kind of problems. Thus, this study was designed to provide a systematic and optimal schedule for police officers at Criminal Unit, IPD Kuala Muda, Kedah. This study is aimed to formulate the best model for the shift rotating schedule of the police officers and to find the best way to optimize the police scheduling related to the limitations, requirements of the police   station and the preferences of the police. Lingo software is used to run the model. However, only one out of three goals set for the study was achieved. The new schedule obtained shows that all police officers have the same number of working days, which is 21 days in the 28-day planning period. The new schedule produced is better than the previous manual schedule since it takes less time to prepare it without neglecting the constraints involved. To improve efficiency and flexibility on the generated schedules, it is recommended to use other methods such as hybrid swarm-based optimization and many new limitations and preferences should be also considered in the analysis.


FEBS Journal ◽  
2021 ◽  
Author(s):  
Antonella Di Savino ◽  
Johannes M. Foerster ◽  
G. Matthias Ullmann ◽  
Marcellus Ubbink

Author(s):  
Tamalika Ash ◽  
Soumadip Banerjee ◽  
Tanay Debnath ◽  
Abhijit Das

Diels-Alder cycloaddition reaction is helpful to produce covalent derivatives of fullerene with desirable electronic and physical properties. In the present venture, we have computationally investigated the reactivity of neutral C and its Li encapsulated derivative towards Multi-Diels-Alder (MDA) reaction with 1,3-butadiene, employing density functional theory (DFT). The computational reports available to date illustrate the functionalization of fullerene surfaces of neutral and encapsulated C (Ca and Sm) with two butadiene molecules. In this article, we aim to investigate whether more than two butadiene molecules can be attached to the fullerene surface or not. To do so, we have shown that the MDA reaction initiates with the formation of an encounter complex between the mono-functionalized fullerene product and the second butadiene molecule. In this context, two different approaches, namely ‘Direct’ and ‘Alternative’ have been considered based on the attachment of the second butadiene, i.e., whether it is attached to the opposite or adjacent position of the first functionalization, which eventually produces the same final product. We have explored the MDA reactions by considering a total of four diene molecules that can be embedded successfully on the fullerene surface, with each reaction step having a high degree of exothermicity, thus making the overall reaction thermodynamically facile. In harmony with the mono- and bis-cycloaddition reactions, for MDA reaction also, the positive impact of Li encapsulation for enhancing the reactivity of fullerene surface towards butadiene attachment is evident from our study. On-the-fly calculations also suggest the bond preference for [6, 6] connectivity than its [6, 5] counterpart, to be the suitable dienophile, just like the mono- and bis-functionalization reported earlier. Overall, the present study will foresee an extensive idea about the detailed mechanism of the MDA reaction on neutral C and Li@C that could encourage the scientists to perform the aforementioned reaction for other fullerene derivatives in the long run.


2021 ◽  
Vol 2021 ◽  
pp. 1-17
Author(s):  
Md Faruq Hossain ◽  
Yana Bodnar ◽  
Calvin Klein ◽  
Clara Ortegón Salas ◽  
Elias S. J. Arnér ◽  
...  

The mammalian cytosolic thioredoxin (Trx) system consists of Trx1 and its reductase, the NADPH-dependent seleno-enzyme TrxR1. These proteins function as electron donor for metabolic enzymes, for instance in DNA synthesis, and the redox regulation of numerous processes. In this work, we analysed the interactions between these two proteins. We proposed electrostatic complementarity as major force controlling the formation of encounter complexes between the proteins and thus the efficiency of the subsequent electron transfer reaction. If our hypothesis is valid, formation of the encounter complex should be independent of the redox reaction. In fact, we were able to confirm that also a redox inactive mutant of Trx1 lacking both active site cysteinyl residues (C32,35S) binds to TrxR1 in a similar manner and with similar kinetics as the wild-type protein. We have generated a number of mutants with alterations in electrostatic properties and characterised their interaction with TrxR1 in kinetic assays. For human Trx1 and TrxR1, complementary electrostatic surfaces within the area covered in the encounter complex appear to control the affinity of the reductase for its substrate Trx. Electrostatic compatibility was even observed in areas that do not form direct molecular interactions in the encounter complex, and our results suggest that the electrostatic complementarity in these areas influences the catalytic efficiency of the reduction. The human genome encodes ten cytosolic Trx-like or Trx domain-containing proteins. In agreement with our hypothesis, the proteins that have been characterised as TrxR1 substrates also show the highest similarity in their electrostatic properties.


2021 ◽  
Vol 44 (3) ◽  
Author(s):  
Tao Huang ◽  
Bergoi Ibarlucea ◽  
Anja Caspari ◽  
Alla Synytska ◽  
Gianaurelio Cuniberti ◽  
...  

Abstract Control over micromotors’ motion is of high relevance for lab-on-a-chip and biomedical engineering, wherein such particles encounter complex microenvironments. Here, we introduce an efficient way to influence Janus micromotors’ direction of motion and speed by modifying their surface properties and those of their immediate surroundings. We fabricated light-responsive Janus micromotors with positive and negative surface charge, both driven by ionic self-diffusiophoresis. These were used to observe direction-of-motion reversal in proximity to glass substrates for which we varied the surface charge. Quantitative analysis allowed us to extract the dependence of the particle velocity on the surface charge density of the substrate. This constitutes the first quantitative demonstration of the substrate’s surface charge on the motility of the light-activated diffusiophoretic motors in water. We provide qualitative understanding of these observations in terms of osmotic flow along the substrate generated through the ions released by the propulsion mechanism. Our results constitute a crucial step in moving toward practical application of self-phoretic artificial micromotors. Graphic abstract


2021 ◽  
Vol 12 (1) ◽  
pp. 186-191
Author(s):  
Indumathy Pandiyan ◽  
Meignana Arumugham Indiran ◽  
Pradeep Kumar Rathinavelu ◽  
Arthi Balasubramaniam

Dentists are one among the medical professionals who often encounter complex ethical issues. Playing the role of a health professional, business enterpriser and academician they often run into specific and conflicting ethical demands in practice and research. This cross-sectional study was conducted among dental professionals attached to educational institutions and private practitioners. A total of 95 participants, including private practitioners, faculty members, and post-graduate students, were recruited. A pre-validated, questionnaire containing questions related to awareness and perception in dental ethics was administered. Descriptive statistics was done to report the level of awareness and perception of dental professionals. About 65% of post-graduate professionals had awareness in clinical ethics when compared to undergraduate professionals who had 58% awareness. However, 75% of undergraduate professionals had awareness in research ethics compared to post-graduate professionals with 70% awareness. There was no difference in the perception level among graduate and post-graduate professionals. The awareness of dental ethics varied among dental professionals. There is a need to introduce specific continuing dental educational (CDE) programs to promote knowledge on dental ethics and dental jurisprudence to save dentist and their patients from encountering uneventful situations.


2021 ◽  
pp. 801-805
Author(s):  
Barry D. Bultz ◽  
Matthew J. Loscalzo ◽  
Alex J. Mitchell ◽  
Jimmie C. Holland

Multiple studies have demonstrated that cancer patients are likely to encounter complex biopsychosocial distress at time of diagnosis and during treatment, recurrence, and end-of life care. Since the branding of distress as the sixth vital sign, there has been widespread attention to seeing comprehensive biopsychosocial screening and monitoring patient distress as an essential standard of best practice. To date, this standard has been widely accepted globally, endorsed, and now required for institutional cancer care accreditation. This chapter builds on the previous edition of Psycho-Oncology, where Jimmie Holland, considered the founder of psycho-oncology, strongly supported the inclusion of distress screening as a standard of cancer care and made a case for distress being named the sixth vital sign. The implementation of screening for distress as part of patient-reported outcomes would facilitate the timely and appropriate referral for optimal care inclusive of the need for psychosocial support. In addition to the implications for higher-quality and precision supportive care, this chapter will discuss the economic benefits to the institution by implementing standardized distress screening.


2020 ◽  
Vol 11 (4) ◽  
pp. 7805-7810
Author(s):  
Indumathy Pandiyan ◽  
Meignana Arumugham Indiran ◽  
Pradeep Kumar Rathinavelu ◽  
Arthi Balasubramaniam

Dentists are one among the medical professionals who often encounter complex ethical issues. Playing the role of a health professional, business enterpriser and academician they often run into specific and conflicting ethical demands in practice and research. This cross-sectional study was conducted among dental professionals attached to educational institutions and private practitioners. A total of 95 participants, including private practitioners, faculty members, and post-graduate students, were recruited. A pre-validated, questionnaire containing questions related to awareness and perception in dental ethics was administered. Descriptive statistics was done to report the level of awareness and perception of dental professionals. About 65% of post-graduate professionals had awareness in clinical ethics when compared to undergraduate professionals who had 58% awareness. However, 75% of undergraduate professionals had awareness in research ethics compared to post-graduate professionals with 70% awareness. There was no difference in the perception level among graduate and post-graduate professionals. The awareness of dental ethics varied among dental professionals. There is a need to introduce specific continuing dental educational (CDE) programs to promote knowledge on dental ethics and dental jurisprudence to save dentist and their patients from encountering uneventful situations.


2020 ◽  
Vol 59 (51) ◽  
pp. 23239-23243
Author(s):  
Antonella Di Savino ◽  
Johannes M. Foerster ◽  
Thijmen La Haye ◽  
Anneloes Blok ◽  
Monika Timmer ◽  
...  

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