Calculation of electron density of periodic systems using non-orthogonal localised orbitals

Methods for calculating an electron density of a periodic crystal constructed using non-orthogonal localised orbitals are discussed. We demonstrate that an existing method based on the matrix expansion of the inverse of the overlap matrix into a power series can only be used when the orbitals are highly localised (e.g. ionic systems). In other cases including covalent crystals or those with an intermediate type of chemical bonding this method may be either numerically inefficient or fail altogether. Instead, we suggest an exact and numerically efficient method which can be used for orbitals of practically arbitrary localisation. Theory is illustrated by numerical calculations on a model system.Comment: 12 pages, 4 figure

Short and long-term effects of gestational diabetes mellitus on the health care cost: cross-sectional comparative study in the ATLANTIC DIP Cohort

ArticlePrevious gestational diabetes (GDM) is associated with a significant lifetime risk of type 2 diabetes. We assessed the performance of HbA1c and fasting plasma glucose (FPG) against 75g oral glucose tolerance testing (OGTT) for follow-up screening of these women

Perspectives on the provision of GDM screening in general practice versus the hospital setting: a qualitative study of providers and patients

Objective: A novel gestational diabetes mellitus (GDM) screening programme which involved offering screening at the patient\u27s general practitioner (GP) compared with the traditional hospital setting was trialled. This study investigates perspectives of involved stakeholders on the provision of GDM screening at both settings. Design: Thematic analysis of the perspectives of stakeholders involved in the receiving and provision of GDM screening in both the GP and hospital settings drawn from focus groups and interviews. Participants: 3 groups of participants are included in this research-patient participants, GP screening providers and hospital screening providers. All were recruited from a larger sample who participated in a randomised controlled screening trial. Purposeful sampling was utilised to select participants with a wide variety of perspectives on the provision of GDM screening. Setting: Participants were recruited from a geographical area covered by 3 hospitals in Ireland. Results: 4 themes emerged from thematic analysis-namely (1) travel distance, (2) best care provision, (3) sense of ease created and (4) optimal screening. Conclusions: The influence of travel distance from the screening site is the most important factor influencing willingness to attend for GDM screening among women who live a considerable distance from the hospital setting. For patients who live equidistance from both settings, other factors are important; namely the waiting facilities including parking, perceived expertise of screening provider personnel, access to emergency treatment if necessary, accuracy of tests and access to timely results and treatment. Optimal screening for GDM should be specialist led, incorporate expert advice of GDM screening, treatment and management, should be provided locally, offer adequate parking and comfort levels, provide accurate tests, and timely access to results and treatment. Such a service should result in improved rates of GDM screening uptake.PUBLISHEDpeer-reviewe

Features of Muscle Tissue Microstructure of Cattle in Industrial Agglomerations Under the Environmental Pressure Conditions

The intensive development of the industrial sector, intensification of the agro-industrial complex, associated with the use of various fertilizers, active use of modern household chemicals lead to the constant increase in xenobiotics in the environment in both rural and urban agglomerations. There are settlements and farms within the industrial areas, therefore, the issue of accumulation of ecotoxicants in the organs and tissues of an animal, as well as the impact on the state of its health, is of particular importance. In the regions with tough environmental situation associated with anthropogenic contamination, xenobiotics of anthropogenic origin can directly or indirectly modify the activity of various body systems. The integral characteristic that reflects adaptive modifications of biota is the morphological and functional status of organs and tissues of an animal, including the state of muscle tissue. An analysis of the regenerative plastic potential of muscle tissue allows finding innovative approaches to assessing the effects of environmental impacts on animals. Up to the present day, the morphological and functional characteristics of muscle tissue in young animals and adult cattle have not been sufficiently studied in the conditions of the tough environmental situation of the Central Federal District of the Russian Federation. The issue of ecological pathologies of organs in productive animals is quite urgent for the territory of the Central Federal District with its developed agro-industrial complex and industry. The study of animals from the agglomeration of the large chemical plant showed that cattle react differently to pollutants. The animals demonstrated changes not only in hematological and biochemical parameters, but also in the morphological and functional status of muscle tissue

Histomorphological features of normal rat trigeminal ganglion

Дослідження проведено на 5 дорослих статевозрілих щурах-самцях лінії «Вістар». Показана гістоструктура трійчастого вузла. Застосовані загальногістологічні методи дослідження. Встановлено, що ганглії, які входять до складу периферійної нервової системи представлені тілами мультиполярних нейронів (від кількох клітин до десятків тисяч клітин). Трійчастий ганглій у своїй структурі має сполучнотканинну строму та гангліозні і капсулярні клітини. Капсула вузла представлена сполучною тканиною, а нейрони Гассерового вузла у щурів представлені псевдоуніполярними нейронами. Клітини нейрона мають складну структуру, що пояснюється високою функціональною спеціалізацією цих клітин. Нейроцити в трійчастому вузлі мають чітку локалізацію, тобто чітко вирізняються групи клітин, які належать до певної гілки трійчастого нерва. Важливу роль у відповідь на травмуючий фактор виконують клітини- сателіти, які виконують роль власної оболонки кожного сенсорного нейрона та підтримують його метаболічно; Исследование проведено на 5 взрослых половозрелых крысах-самцах линии «Вистар». Продемонстрирована гистоструктура тройничного узла. Применены общегистологичные методы исследования.Установлено, что ганглии, которые входят в состав периферической нервной системы представлены телами мультиполярных нейронов (от нескольких клеток до десятков тысяч клеток). Тройничный ганглий в своей структуре имеет соединительнотканную строму и ганглиозные и капсулярные клетки. Капсула узла представлена соединительной тканью, а нейроны гассерова узла у крыс представлены псевдоуниполярными нейронами. Клетки нейрона имеют сложную структуру, что объясняется высокой функциональной специализацией этих клеток. Нейроциты в тройничном узле имеют четкую локализацию, то есть четко выделяются группы клеток, принадлежащих к определенной ветви тройничного нерва. Важную роль в ответ на травмирующие факторы выполняют клетки-сателлиты, которые выполняют роль собственной оболочки каждого сенсорного нейрона и поддерживают его метаболически; The number of patients with lesions of peripheral nerves is constantly growing. They account for almost half of the neurodental morbidity, among which neuralgia of the trigeminal nerve takes the major part, being a multifactorial disease. The study has been made on 5 Wistar senior mail rats. The histostructure of trigeminal ganglion has been presented. Conventional histological techniques have been applied. It has been found that the ganglia, which are part of the peripheral nervous system, are represented by the bodies of multipolar neurons (from a few cells to tens of thousands of cells). Trigeminal ganglion in its structure incorporates connective tissue stroma, as well as ganglionic and capsular cells. The ganglion capsule is represented by the connective tissue, and the neurons of Gasser’s ganglion in rats are represented by pseudounipolar neurons. Neuron cells have a complex structure, due to the high functional specialization of these cells. Nerve cells with a diameter of 3-100 microns contain one large nucleus, located in the center of the cell that contains one clearly visible nucleolus with apparatus of biosynthesis, which produces enzymes and specific agents to support the functions of the neuron. The nucleolus is formed by the protein and RNA, whereas the nucleus is formed by DNA. Golgi apparatus is well-developed; compressed cisterns of granular endoplasmic reticulum that densely adjoin one another, forming the Nissl bodies; chondriosomes, so called “power stations”, producing ATP. Neurofibril, neurofilament and microtubules, making up the basis of the cytoskeleton, are located in the cytoplasm. Clusters of yellow-brown pigment of llipofuscin are formed in the process of membrane structures loss, and its amount rises with the increase of age of the neuron. Melatonin pigment is formed in the stem neurons. Multipolar neurons with a diameter of 25-30 microns are arranged diffusely, each neuron is surrounded by the gliacytes of ganglion. The body of the ganglion and its processes lie in the connective tissue, which forms a tubular membrane of three layers, i.e., epineurium, perineurium and endoneurium. Vessels that nourish the nerve lay in the membranes. Since the trigeminal nerve, in its structure, is mixed, then the following cells are distinguished among the multipolar neurons of the trigeminal ganglion: Type I Dogel cells (efferent), Type II Dogel cells (sensitive) and Type III Dogel cells (associative). Efferent neurons have short dendrites with extensions, called “receptive platform” and a very long axon, which goes beyond the ganglion in the postganglionic thin nonmyelinated nerve fibers. Sensitive neurons have smooth processes, 2-4 of which are branched from their body, and axon ends in the bodies of the efferent neurons of the adjacent ganglia. Associative neurons in their form are similar to the sensitive ones, but their dendrites do not extend beyond the ganglion. Neurocytes in the trigeminal ganglion have a clear localization, i.e., group of cells that belong to a certain branch of the trigeminal nerve are clearly distinguished. Cell-satellites perform an important role in response to the traumatic factor, playing the role of the proper membrane of each sensory neuron and support it metabolically

Factors influencing lifestyle behaviours during and after a gestational diabetes mellitus pregnancy

Objective: This qualitative study examined the healthy lifestyle behaviours undertaken during and after a pregnancy complicated by gestational diabetes mellitus (GDM) and the factors that influenced the likelihood of undertaking of such behaviours. Methods: Semi-structured telephone interviews were conducted with women who had a pregnancy complicated by GDM in the previous 3-7 years. Interviews were analysed using a theoretical thematic analysis approach. Results: Thirteen women provided interviews as part of this study. Women typically engaged in healthy behaviours in terms of diet, physical activity and glucose monitoring during their GDM pregnancy, but generally these behaviours were not maintained postpartum. Women appear not to be intrinsically motivated to engage in healthy lifestyle behaviours, but rather require the support of an extrinsic motivator such as their unborn child or the support of healthcare professionals. A gap exists between women\u27s knowledge of their increased longterm diabetes risk and the behaviours which they undertake to reduce this risk in the postpartum period. Conclusion: Women with previous GDM need increased support in the postpartum period to assist them to develop self-management and prioritisation skills to take control of their increased type 2 diabetes mellitus risk