Molecular dynamics in pharmaceutical nanotechnology: simulating interactions and advancing applications.

Molecular Dynamics (MD) simulations are now widely utilized in pharmaceutical nanotechnology to gain deeper understanding of nanoscale processes imperative to drug design. This review has also detailed how MD simulation can be employed in the study of drug-nanocarrier interactions, controlling release of chemical compounds from drug delivery systems and increasing solubility and bioavailability of nanocarriers. Furthermore, MD contributes to examining the drug delivery systems, measuring the toxic effects, and determining biocompatibility of nanomedical systems.

A phylogenetic approach to comparative genomics.

Comparative genomics, whereby the genomes of different species are compared, has the potential to address broad and fundamental questions at the intersection of genetics and evolution. However, species, genomes and genes cannot be considered as independent data points within statistical tests. Closely related species tend to be similar because they share genes by common descent, which must be accounted for in analyses.

Metastable Oscillatory Modes as a Signature of Entropy Management in the Brain.

Entropy management, central to the Free Energy Principle, requires a process that temporarily shifts brain activity toward states of lower or higher entropy. Metastable synchronization is a process by which a system achieves entropy fluctuations by intermittently transitioning between states of collective order and disorder. Previous work has shown that collective oscillations, similar to those recorded from the brain, emerge spontaneously from weakly stable synchronization in critically coupled oscillator systems.

Neural mass modeling for the masses: Democratizing access to whole-brain biophysical modeling with FastDMF.

Different whole-brain computational models have been recently developed to investigate hypotheses related to brain mechanisms. Among these, the Dynamic Mean Field (DMF) model is particularly attractive, combining a biophysically realistic model that is scaled up via a mean-field approach and multimodal imaging data. However, an important barrier to the widespread usage of the DMF model is that current implementations are computationally expensive, supporting only simulations on brain parcellations that consider less than 100 brain regions.

Metastability demystified - the foundational past, the pragmatic present and the promising future.

Healthy brain function depends on balancing stable integration between brain areas for effective coordinated functioning, with coexisting segregation that allows subsystems to express their functional specialization. Metastability, a concept from the dynamical systems literature, has been proposed as a key signature that characterizes this balance. Building on this principle, the neuroscience literature has leveraged the phenomenon of metastability to investigate various aspects of brain function in health and disease.

The genomic portrait of the Picene culture provides new insights into the Italic Iron Age and the legacy of the Roman Empire in Central Italy.

Background: The Italic Iron Age is characterized by the presence of various ethnic groups partially examined from a genomic perspective. To explore the evolution of Iron Age Italic populations and the genetic impact of Romanization, we focus on the Picenes, one of the most fascinating pre-Roman civilizations, who flourished on the Middle Adriatic side of Central Italy between the 9 and the 3 century BCE, until the Roman colonization.

Results: More than 50 samples are reported, spanning more than 1000 years of history from the Iron Age to Late Antiquity.

Modelling transmission dynamics and genomic diversity in a recombining parasite population.

The genomic diversity of a parasite population is shaped by its transmission dynamics but superinfection, cotranmission and recombination make this relationship complex and hard to analyse. This paper aims to simplify the problem by introducing the concept of a genomic transmission graph with three basic parameters: the effective number of hosts, the quantum of transmission and the crossing rate of transmission chains. This enables rapid simulation of coalescence times in a recombining parasite population with superinfection and cotransmission, and it also provides a mathematical framework for analysis of within-host variation.

Competitive interactions shape brain dynamics and computation across species.

Adaptive cognition relies on cooperation across anatomically distributed brain circuits. However, specialised neural systems are also in constant competition for limited processing resources. How does the brain's network architecture enable it to balance these cooperative and competitive tendencies? Here we use computational whole-brain modelling to examine the dynamical and computational relevance of cooperative and competitive interactions in the mammalian connectome.

Trainees' perspectives and recommendations for catalyzing the next generation of NeuroAI researchers.

At this critical juncture in the development of NeuroAI, we outline challenges and training needs of junior researchers working across AI and neuroscience. We also provide advice and resources to help trainees plan their NeuroAI careers.

Solvent effect, DFT and NLO studies of A-π-D-π-A and A-π-D-π-D push-pull chromophore of 1,2-diazepin-4-ol based derivatives with optical limiting application.

The nonlinear optical properties of push-pull chromophores, namely (E)-7-(4-bromophenyl)-2,5-bis(4-nitrophenyl)-3,4,5,6-tetrahydro-2H-1,2-diazepin-4-ol (A-π-D-π-A) and (E)-7-(4-bromophenyl)-5-(4-nitrophenyl)-2-phenyl-3,4,5,6-tetrahydro-2H-1,2-diazepin-4-ol (A-π-D-π-D), have been investigated using the z-scan technique. NMR, FT-IR, and UV-visible spectral analysis have been performed. The results were compared with density functional theory calculations employing the B3LYP/6-311++G (d, p) basis set.

Low Genetic Impact of the Roman Occupation of Britain in Rural Communities.

The Roman period saw the empire expand across Europe and the Mediterranean, including much of what is today Great Britain. While there is written evidence of high mobility into and out of Britain for administrators, traders, and the military, the impact of imperialism on local, rural population structure, kinship, and mobility is invisible in the textual record. The extent of genetic change that occurred in Britain during the Roman military occupation remains underexplored.

Unveiling the Therapeutic Potential and Conservation Strategies for Rare and Endangered Medicinal Plants in Traditional Chinese Medicine: A Comprehensive Review.

Introduction: Incorporating rare and threatened healing plants from Traditional Chinese Medicine (TCM) into modern medicine is a hopeful way to expand treatment choices and encourage the long-term use of plant resources. These plants have been used in Traditional Chinese Medicine for a long time. They have powerful healing properties, including the ability to reduce inflammation and fight cancer.

Groundwater quality assessment in upper Kabul basin and Paghman aquifer.

In Afghanistan, groundwater is widely used for drinking water, but its quality poses a health threat. This study investigates the physical, chemical, and bacteriological characteristics of groundwater in the Upper Kabul Sub-basin. Fifteen samples were collected and analyzed from different parts of the study area.

Phase-space entropy cascade and irreversibility of stochastic heating in nearly collisionless plasma turbulence.

We consider a nearly collisionless plasma consisting of a species of "test particles" in one spatial and one velocity dimension, stirred by an externally imposed stochastic electric field-a kinetic analog of the Kraichnan model of passive advection. The mean effect on the particle distribution function is turbulent diffusion in velocity space-known as stochastic heating. Accompanying this heating is the generation of fine-scale structure in the distribution function, which we characterize with the collisionless (Casimir) invariant C_{2}∝∫∫dxdv〈f^{2}〉-a quantity that here plays the role of (negative) entropy of the distribution function.

Engineering for a clear image: a comparative focus on accommodation.

The eye requires the ability to focus images near and far and throughout evolution numerous mechanisms have developed to allow this accommodation. From primitive organisms which use a small pupil to effect pinhole camera optics without a lens through more complex eyes with a lens that is moved antero-posteriorly along the visual axis or the shape of which is changed, the eye has engineered numerous accommodative mechanisms. Human inventors have developed cameras with remarkable accommodative abilities but none match the remarkable focussing abilities of the four-eyed fish Anableps or the cormorant which similarly manages to focus above and below water, to give just two examples from the animal kingdom, perfectly adapted to their environments and behaviours.

Capturing the fusion of two ancestries and kinship structures in Merovingian Flanders.

The Merovingian period (5th to 8th cc AD) was a time of demographic, socioeconomic, cultural, and political realignment in Western Europe. Here, we report the whole-genome shotgun sequence data of 30 human skeletal remains from a coastal Late Merovingian site of Koksijde (675 to 750 AD), alongside 18 remains from two Early to Late Medieval sites in present-day Flanders, Belgium. We find two distinct ancestries, one shared with Early Medieval England and the Netherlands, while the other, minor component, reflecting likely continental Gaulish ancestry.

Removing 65 Years of Approximation in Rotating Ring Disk Electrode Theory with Physics-Informed Neural Networks.

The rotating Ring Disk Electrode (RRDE), since its introduction in 1959 by Frumkin and Nekrasov, has become indispensable with diverse applications in electrochemistry, catalysis, and material science. The collection efficiency () is an important parameter extracted from the ring and disk currents of the RRDE, providing valuable information about reaction mechanism, kinetics, and pathways. The theoretical prediction of is a challenging task: requiring solution of the complete convective diffusion mass transport equation with complex velocity profiles.

Time-resolved coupling between connectome harmonics and subjective experience under the psychedelic DMT.

Exploring the intricate relationship between brain's structure and function, and how this affects subjective experience is a fundamental pursuit in neuroscience. Psychedelic substances offer a unique insight into the influences of specific neurotransmitter systems on perception, cognition and consciousness. Specifically, their impact on brain function propagates across the structural connectome - a network of white matter pathways linking different regions.

Nitrophenol Reduction with Silver Oxide Nanostructures as a Sustainable Approach to Environmental Remediation.

We propose silver oxide as a cost-effective and sustainable alternative to noble metals for the catalytic reduction of nitroaromatics. In the present investigation, we adopt a facile and green synthetic route for the synthesis of silver oxide nanostructures. The prepared nanostructures were found to crystallize in the cuprite phase and exhibit absorbance across the entire visible range of the electromagnetic spectrum.