scholarly journals Molecular simulations: past, present, and future (a Topical Issue in EPJB)

2022 ◽  
Vol 95 (1) ◽  
Author(s):  
G. Ciccotti ◽  
C. Dellago ◽  
M. Ferrario ◽  
E. R. Hernández ◽  
M. E. Tuckerman
2018 ◽  
Vol 7 (2) ◽  
pp. 42-46
Author(s):  
Dmytro Kachan

Abstract Technical support of producers of agrarian products has always been and will remain a topical issue in realities of agrarian sector of Ukraine. In recent years, integrated forms of agricultural enterprises have become more widespread, which make it possible to increase and renew a machine-tractor park of their participants. In course of study four main technologies of soil cultivation and their impact were considered, an amount of necessary machinery and equipment, energy and labor costs, and impact on quality indicators of soil health. Also, main organizational forms of enterprises that provide equipment rental services or perform fieldwork were analyzed. Proposals were made regarding a merger of existing enterprises into agro technical centers, which would increase an efficiency of their functioning and cover functions of regional self-government. Also, the most common forms of machinery usage by agricultural enterprises were considered.


2018 ◽  
Vol 33 (1) ◽  
Author(s):  
Porsche Makama

The incidence of deaths associated with the practice of forced and botched circumcisions at initiation schools has become a topical issue in South Africa. In recent times, the number of deaths and injuries among initiates has risen at an alarming rate, most of them occurring at illegal initiation schools. The continuous rise in the number of injuries among initiates at these schools has elicited mixed reactions among community members, some referring to it as genocide in the case of fatalities and calling for its abandonment, while others argue that this traditional practice should be allowed to continue. The majority of young men who go to initiation schools do not make the decision on their own, nor do they have a choice in the matter. Instead they are compelled by parents or guardians, influenced by friends, and also coerced by others in the community who insist that they have to ‘go to the mountain’, as initiation schools are generally referred to in South Africa. It has been argued by those against circumcision that this practice infringes constitutional rights and contravenes the Children’s Act 38 of 2005. There have been numerous instances where young and even mature males have been taken from the streets, or even from the comfort of their homes, and forced into circumcision camps with or without their consent. This begs the question whether the continued practice of a cultural tradition that violates the fundamental human right and freedom to choose religious and cultural beliefs is justifiable.


2020 ◽  
Author(s):  
Matías R. Machado ◽  
Sergio Pantano

<p> Despite the relevance of properly setting ionic concentrations in Molecular Dynamics (MD) simulations, methods or practical rules to set ionic strength are scarce and rarely documented. Based on a recently proposed thermodynamics method we provide an accurate rule of thumb to define the electrolytic content in simulation boxes. Extending the use of good practices in setting up MD systems is promptly needed to ensure reproducibility and consistency in molecular simulations.</p>


2019 ◽  
Author(s):  
Riccardo Spezia ◽  
Hichem Dammak

<div> <div> <div> <p>In the present work we have investigated the possibility of using the Quantum Thermal Bath (QTB) method in molecular simulations of unimolecular dissociation processes. Notably, QTB is aimed in introducing quantum nuclear effects with a com- putational time which is basically the same as in newtonian simulations. At this end we have considered the model fragmentation of CH4 for which an analytical function is present in the literature. Moreover, based on the same model a microcanonical algorithm which monitor zero-point energy of products, and eventually modifies tra- jectories, was recently proposed. We have thus compared classical and quantum rate constant with these different models. QTB seems to correctly reproduce some quantum features, in particular the difference between classical and quantum activation energies, making it a promising method to study unimolecular fragmentation of much complex systems with molecular simulations. The role of QTB thermostat on rotational degrees of freedom is also analyzed and discussed. </p> </div> </div> </div>


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