Protein Structure Prediction

Fire ants are well-known by their aggressive stinging behavior, causing many stinging incidents of medical importance. The limited availability of fire ant venom for scientific and clinical uses has restricted, up to now, the knowledge about the biochemistry, immunology, and pharmacology of these venoms. For this study, S. invicta venom was obtained commercially and used for proteomic characterization. For this purpose, the combination of gel-based and gel-free proteomic strategies was used to assign the proteomic profile of the venom from the fire ant S. invicta. This experimental approach permitted the identification of 46 proteins, which were organized into four different groups according to their potential role in fire ant venom: true venom components, housekeeping proteins, body muscle proteins, and proteins involved in chemical communication. The active venom components that may not present toxic roles were classified into three subgroups according to their potential functions: self-venom protection, colony asepsis, and chemical communication. Meanwhile, the proteins classified as true toxins, based on their functions after being injected into the victims' bodies by the fire ants, were classified in five other subgroups: proteins influencing the homeostasis of the victims, neurotoxins, proteins that promote venom diffusion, proteins that cause tissue damage/inflammation, and allergens.

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The date fruit is a primary component of the human diet in many countries with arid and semiarid climates. The
present study reflects the relationship of different biochemical attributes with progressive date fruit
developmental stages. The study involved eight date palm (Phoenix dactylifera L.) cultivars from Pakistan
examined at three different edible stages of dates (khalal, rutab and tamar). The antiradical efficiency (2.14–
0.36), antioxidant enzymes (catalase and peroxidase), total phenolic contents (468.99–108 mg GAE/100g, FW)
and the soluble protein contents (5.73–2.75 g/100g) were higher in higher at khalal and thereafter, but declined
at fully ripened (tamar) stage. Moreover, glucose (16.92–31.66%) and fructose (15.25–30.58%) have lower
quantity at khalal and higher quantity at tamar stage, whereas non-reducing (sucrose) sugars were present only
at khalal and rutab stage fruits. Makran and Chohara cultivars revealed best overall values in examined
compounds. Our results revealed that variation in different biochemical attributes is mainly depended on the
difference in fruit maturity stage and cultivar. Cultivars exhibiting high values of beneficial biochemical
attributes may be considered for the expansion of date palm cultivation.

The traditional computational modeling of protein structure, dynamics, and interactions remains difficult for many protein systems. It is mostly due to the size of protein conformational spaces and required simulation time scales that are still too large to be studied in atomistic detail. Lowering the level of protein representation from all-atom to coarse-grained opens up new possibilities for studying protein systems. In this review we provide an overview of coarse-grained models focusing on their design, including choices of representation, models of energy functions, sampling of conformational space, and applications in the modeling of protein structure, dynamics, and interactions. A more detailed description is given for applications of coarse-grained models suitable for efficient combinations with all-atom simulations in multiscale modeling strategies.

Cellulose, hemicellulose, pectin (carbohydrate), and lignin (noncarbohydrate) polymers are the main substrates of lignocellulose-degrading enzymes. They are present in large amounts in the primary cell wall and dietary fibers of major fruits and vegetables. During processing of fruits and vegetables to the corresponding final food products, lignocellulosic substrates are hydrolyzed by different lignocellulolytic enzymes. Currently, lignocellulolytic enzymes such as cellulases, xylanases, pectinases, and laccases are extensively used during the processing of fruits and vegetables, in applications like texturizing and flavoring of products in the food industries. The present article provides an updated overview of functional applications of lignocellulolytic enzymes in the juice processing, oil extraction, and alcoholic beverage processing industries. Extensive use of lignocellulolytic enzymes in different food processing industries not only accelerates the production rates but also improves product quality. It is also possible to ensure the efficient use of fruits and vegetables globally by employing lignocellulolytic enzymes in the corresponding processing industries to convert them into food commodities, which will not only raise their economic value in the global market but also increase food availability, which will help mitigate nutritional problems worldwide. Practical Application: Lignocellulosic substrates (cellulose, hemicellulose, pectin, and lignin) are abundantly present in fruits and vegetables. Various lignocellulolytic enzymes have been used to hydrolyze these substrates during fruit and vegetable processing. Lignocellulolytic enzymes are widely used in the conversion of fruits and vegetables into various food commodities, from texturizing to flavoring, and their immense potential for such applications makes them very attractive to food manufacturers. Lignocellulolytic enzymes have been extensively used in fruit and vegetable juice processing, vegetable oil extractions, and wine processing.