Revealing the Water Structure at Neutral and Charged Graphene/Water Interfaces through Quantum Simulations of Sum Frequency Generation Spectra.

The structure and dynamics of water at charged graphene interfaces fundamentally influence molecular responses to electric fields with implications for applications in energy storage, catalysis, and surface chemistry. Leveraging the realism of the MB-pol data-driven many-body potential and advanced path-integral quantum dynamics, we analyze the vibrational sum frequency generation (vSFG) spectrum of graphene/water interfaces under varying surface charges. Our quantum simulations reveal a distinctive dangling OH peak in the vSFG spectrum at neutral graphene, consistent with recent experimental findings yet markedly different from those of earlier studies.

Dissecting the Molecular Structure of the Air/Ice Interface from Quantum Simulations of the Sum-Frequency Generation Spectrum.

Ice interfaces are pivotal in mediating key chemical and physical processes such as heterogeneous chemical reactions in the environment, ice nucleation, and cloud microphysics. At the ice surface, water molecules form a quasi-liquid layer (QLL) with properties distinct from those of the bulk. Despite numerous experimental and theoretical studies, a molecular-level understanding of the QLL has remained elusive.

Design and Development of Portable Body Composition Analyzer for Children.

Objectives: The aim of this study was (i) to design and develop a portable BCA device for measuring body composition parameters such as body weight, body fat (BF) %, total body water (TBW), fat-free mass (FFM), muscle mass (MM), and bone mass (BM); (ii) to validate the developed portable BCA with the Tanita MC 980 MA BCA device.

Methods: For this current study, two hundred healthy and obese subjects, whose ages ranged from 8 to 12 years (8.4 ± 1.

Genetic variation drives cancer cell adaptation to ECM stiffness.

The progression of many solid tumors is accompanied by temporal and spatial changes in the stiffness of the extracellular matrix (ECM). Cancer cells adapt to soft and stiff ECM through mechanisms that are not fully understood. It is well known that there is significant genetic heterogeneity from cell to cell in tumors, but how ECM stiffness as a parameter might interact with that genetic variation is not known.

Gain-of-function variants in SMAD4 compromise respiratory epithelial function.

Background: Myhre syndrome is an exceedingly rare yet increasingly diagnosed genetic disorder arising from germline variants in the SMAD4 gene. Its core manifestation is the progression of stiffness and fibrosis across multiple organs. Individuals with Myhre syndrome exhibit a propensity for upper respiratory tract remodeling and infections.

Many-body interactions and deep neural network potentials for water.

We present a detailed assessment of deep neural network potentials developed within the Deep Potential Molecular Dynamics (DeePMD) framework and trained on the MB-pol data-driven many-body potential energy function. Specific focus is directed at the ability of DeePMD-based potentials to correctly reproduce the accuracy of MB-pol across various water systems. Analyses of bulk and interfacial properties as well as many-body interactions characteristic of water elucidate inherent limitations in the transferability and predictive accuracy of DeePMD-based potentials.

Bioinformatic analysis of THAP9 transposase homolog: conserved regions, novel motifs.

THAP9 is a transposable element-derived gene that encodes the THAP9 protein, which is homologous to the P-element transposase (DmTNP) and can cut and paste DNA. However, the exact functional role of THAP9 is unknown. Here, we perform structure prediction, evolutionary analysis and extensive characterization of THAP9, including predicting domains and putative post-translational modification sites.

E-Z Isomerization in Guanidine: Second-order Saddle Dynamics, Non-statisticality, and Time-frequency Analysis.

Our recent work on the E-Z isomerization reaction of guanidine using ab initio chemical dynamics simulations [Rashmi et al., Regul. Chaotic Dyn.

Pan-Cancer Analysis Reveals the Prognostic Potential of the THAP9/THAP9-AS1 Sense-Antisense Gene Pair in Human Cancers.

Human THAP9, which encodes a domesticated transposase of unknown function, and lncRNA THAP9-AS1 (THAP9-antisense1) are arranged head-to-head on opposite DNA strands, forming a sense and antisense gene pair. We predict that there is a bidirectional promoter that potentially regulates the expression of THAP9 and THAP9-AS1. Although both THAP9 and THAP9-AS1 are reported to be involved in various cancers, their correlative roles on each other's expression has not been explored.

Herbicide Paraquat provokes the stress responses of HPA axis of laboratory mouse, Mus musculus.

Paraquat (PQ) is a herbicide and well characterized pneumotoxicant which is also known to induce neurodegeneration in organisms. Aim of this study was to investigate the effect of PQ on hypothalamic - pituitary - adrenal (HPA) axis. PQ was administered i.

Monitoring of topoisomerase (I) inhibitor camptothecin release from endogenous redox-stimulated GO-polymer hybrid carrier.

We have developed endogenous redox-responsive polymer conjugated GO-based hybrid nanomaterials (GO-PEGssFol-CPT) for delivery of anticancer drug camptothecin (CPT) to the cancer cells. The synthesized intermediate (PEGFol) and CPT loaded GO- PEGFol were characterized using Fourier transform infrared spectroscopy (FTIR) and H NMR. The morphological feature changes of TEM and AFM images have confirmed the loading of CPT on the nanocarrier and its release from the nanocarrier.