Overlay databank unlocks data-driven analyses of biomolecules for all.

Tools based on artificial intelligence (AI) are currently revolutionising many fields, yet their applications are often limited by the lack of suitable training data in programmatically accessible format. Here we propose an effective solution to make data scattered in various locations and formats accessible for data-driven and machine learning applications using the overlay databank format. To demonstrate the practical relevance of such approach, we present the NMRlipids Databank-a community-driven, open-for-all database featuring programmatic access to quality-evaluated atom-resolution molecular dynamics simulations of cellular membranes.

Algorithm-based approach to headache.

One of the most commonly encountered scenarios in any healthcare setting is a patient presenting with a headache. Yet, the assessment, diagnosis and treatment of headache disorders can be challenging and burdensome for even specialist doctors in medicine, psychiatry, oto-rhinology, neurology and so on. Apart from saving patient's and doctor's time as well as money, this article will buy leading time for better outcome and management of certain difficult headache disorders.

Foramen magnum decompression with cervical syringotomy for Chiari malformation type I with syringomyelia - A useful adjunct in selected cases.

Background: Persistent or worsening syringomyelia after foramen magnum decompression (FMD) for Chiari I malformation (CIM) can be challenging to manage. We present a previously unpublished surgical technique of FMD with concomitant cervical syringotomy in selected patients.

Methods: A retrospective analysis of prospectively collected data was carried out.

Transition Networks Unveil Disorder-to-Order Transformations in A Caused by Glycosaminoglycans or Lipids.

The aggregation of amyloid-β (Aβ) peptides, particularly of Aβ1-42, has been linked to the pathogenesis of Alzheimer's disease. In this study, we focus on the conformational change of Aβ1-42 in the presence of glycosaminoglycans (GAGs) and 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine (POPC) lipids using molecular dynamics simulations. We analyze the conformational changes that occur in Aβ by extracting the key structural features that are then used to generate transition networks.

Proximal Hamstring Repair - Surgical Pearls for the Novice.

Introduction: Proximal hamstring injuries are rarely encountered sport injuries which cause great functional impairment in the activities of performance. Since these injuries are rarely encountered in orthopedic training, many young surgeons find it challenging to explore and successfully perform the required repairs. The technical demands of tendon retraction, scar tissue formation along with a great possibility of nerve injury during surgical dissection make these procedures a nightmare for young surgeons.

A Case of Toxoplasma gondii and Strongyloides stercoralis Coinfection in an Immunocompromised Patient.

Background: In India, around 23.49 lac people have HIV/AIDS (PLHA). Strongyloidiasis and toxoplasmosis are some of the opportunistic infections that occur in HIV patients, but their dual coinfection with HIV is rarely reported.

Molecular Dynamics Simulations of Protein Aggregation: Protocols for Simulation Setup and Analysis with Markov State Models and Transition Networks.

Protein disorder and aggregation play significant roles in the pathogenesis of numerous neurodegenerative diseases, such as Alzheimer's and Parkinson's diseases. The end products of the aggregation process in these diseases are highly structured amyloid fibrils. Though in most cases, small, soluble oligomers formed during amyloid aggregation are the toxic species.

Real-Time Hand Gesture Recognition Using Fine-Tuned Convolutional Neural Network.

Hand gesture recognition is one of the most effective modes of interaction between humans and computers due to being highly flexible and user-friendly. A real-time hand gesture recognition system should aim to develop a user-independent interface with high recognition performance. Nowadays, convolutional neural networks (CNNs) show high recognition rates in image classification problems.

The Influences of Sulphation, Salt Type, and Salt Concentration on the Structural Heterogeneity of Glycosaminoglycans.

The increasing recognition of the biochemical importance of glycosaminoglycans (GAGs) has in recent times made them the center of attention of recent research investigations. It became evident that subtle conformational factors play an important role in determining the relationship between the chemical composition of GAGs and their activity. Therefore, a thorough understanding of their structural flexibility is needed, which is addressed in this work by means of all-atom molecular dynamics (MD) simulations.

Molecular simulations of IDPs: From ensemble generation to IDP interactions leading to disorder-to-order transitions.

Intrinsically disordered proteins (IDPs) lack a well-defined three-dimensional structure but do exhibit some dynamical and structural ordering. The structural plasticity of IDPs indicates that entropy-driven motions are crucial for their function. Many IDPs undergo function-related disorder-to-order transitions upon by their interaction with specific binding partners.

Thermodynamics and kinetics of the amyloid-β peptide revealed by Markov state models based on MD data in agreement with experiment.

The amlyoid-β peptide (Aβ) is closely linked to the development of Alzheimer's disease. Molecular dynamics (MD) simulations have become an indispensable tool for studying the behavior of this peptide at the atomistic level. General key aspects of MD simulations are the force field used for modeling the peptide and its environment, which is important for accurate modeling of the system of interest, and the length of the simulations, which determines whether or not equilibrium is reached.

The Effects of Different Glycosaminoglycans on the Structure and Aggregation of the Amyloid-β (16-22) Peptide.

Aggregates of the amyloid-β (Aβ) peptide are implicated as a causative substance in Alzheimer's disease. Molecular dynamics simulations provide valuable contributions for elucidating the conformational transitions of monomeric and aggregated forms of Aβ be it in solution or in the presence of other molecules. Here, we study the effects of four different glycosaminoglycans (GAGs), three sulfated ones and a nonsulfated one, on the aggregation of Aβ.

Laparoscopic Davydov's Colpopoiesis for a Case of Mayer-Rokitansky-Kuster-Hauser (MRKH) Syndrome.

Congenital absence of vagina and uterus has been eponymously called Mayer-Rokitansky-Kuster-Hauser (MRKH) syndrome. The vagina may appear as a dimple with the presence of rudimentary uterine primordia and normal functioning ovaries. Its incidence is 1 in 4500 to 5000 female.

Successful Pregnancy Outcome After Laparoscopic Sacrohysteropexy for Pelvic Organ Prolapse.

The protrusion of pelvic organs and their associated vaginal segments into or through the vagina is called pelvic organ prolapse (POP). In recent times, a larger number of women of reproductive age group are presenting with complaints of POP, seeking treatment for POP along with the preservation of the uterus. These groups of patients may plan for pregnancy in the future.

Study of the Relationship Between Pelvic Organ Prolapse Quantification (POP-Q) Staging and Decubitus Ulcer in Pelvic Organ Prolapse.

Introduction The protrusion of pelvic organs and their associated vaginal segments into or through the vagina is called pelvic organ prolapse (POP). One of the worrisome complications of POP is decubitus ulcer.It is a feature of old, long-standing prolapse.

Effect of the air-water interface on the conformation of amyloid beta.

It has long been recognized that liquid interfaces, such as the air-water interface (AWI), can enhance the formation of protein fibrils. This makes liquid interfaces attractive templates for fibril formation but fully realizing this requires knowledge of protein behavior at interfaces, which is currently lacking. To address this, molecular dynamics simulation is used to investigate fragments of amyloid beta, a model fibril forming protein, at the air-water interface.

Small Bowel Prolapse a Rare Complication Following Unsafe Abortion.

Small bowel prolapse through uterine perforation is a rare but severe complication of unsafe abortion. Early recognition of the bowel prolapse, aggressive resuscitation and prompt surgical intervention can reduce the morbidity and mortality related to these kinds of injuries. We present here a case of small intestine prolapse through uterine perforation following dilatation and curettage requiring intestinal resection.

Different Force Fields Give Rise to Different Amyloid Aggregation Pathways in Molecular Dynamics Simulations.

The progress toward understanding the molecular basis of Alzheimers's disease is strongly connected to elucidating the early aggregation events of the amyloid-β (Aβ) peptide. Molecular dynamics (MD) simulations provide a viable technique to study the aggregation of Aβ into oligomers with high spatial and temporal resolution. However, the results of an MD simulation can only be as good as the underlying force field.

β-Turn mimetic synthetic peptides as amyloid-β aggregation inhibitors.

Aggregation of amyloid peptides results in severe neurodegenerative diseases. While the fibril structures of Aβ and Aβ have been described recently, resolution of the aggregation pathway and evaluation of potent inhibitors still remains elusive, in particular in view of the hairpin-region of Aβ. We here report the preparation of beta-turn mimetic conjugates containing synthetic turn mimetic structures in the turn region of Aβ and Aβ, replacing 2 amino acids in the turn-region G25 - K28.

Self-assembled conjoined-cages.

A self-assembled coordination cage usually possesses one well-defined three-dimensional (3D) cavity whereas infinite number of 3D-cavities are crafted in a designer metal-organic framework. Construction of a discrete coordination cage possessing multiple number of 3D-cavities is a challenging task. Here we report the peripheral decoration of a trinuclear [PdL] core with one, two and three units of a [PdL] entity for the preparation of multi-3D-cavity conjoined-cages of [Pd(L)(L)], [Pd(L)(L)] and [Pd(L)] formulations, respectively.