Multi-Modal CLIP-Informed Protein Editing.

Proteins govern most biological functions essential for life, and achieving controllable protein editing has made great advances in probing natural systems, creating therapeutic conjugates, and generating novel protein constructs. Recently, machine learning-assisted protein editing (MLPE) has shown promise in accelerating optimization cycles and reducing experimental workloads. However, current methods struggle with the vast combinatorial space of potential protein edits and cannot explicitly conduct protein editing using biotext instructions, limiting their interactivity with human feedback.

Flexomagnetoelectric Effect in Sr_{2}IrO_{4} Thin Films.

Symmetry engineering is explicitly effective to manipulate and even create phases and orderings in strongly correlated materials. Flexural stress is universally practical to break the space-inversion or time-reversal symmetry. Here, by introducing strain gradient in a centrosymmetric antiferromagnet Sr_{2}IrO_{4}, the space-inversion symmetry is broken accompanying a nonequivalent O p-Ir d orbital hybridization along the z axis.

Highly Accurate and Efficient Deep Learning Paradigm for Full-Atom Protein Loop Modeling with KarmaLoop.

Protein loop modeling is a challenging yet highly nontrivial task in protein structure prediction. Despite recent progress, existing methods including knowledge-based, ab initio, hybrid, and deep learning (DL) methods fall substantially short of either atomic accuracy or computational efficiency. To overcome these limitations, we present KarmaLoop, a novel paradigm that distinguishes itself as the first DL method centered on full-atom (encompassing both backbone and side-chain heavy atoms) protein loop modeling.

DrugFlow: An AI-Driven One-Stop Platform for Innovative Drug Discovery.

Artificial intelligence (AI)-aided drug design has demonstrated unprecedented effects on modern drug discovery, but there is still an urgent need for user-friendly interfaces that bridge the gap between these sophisticated tools and scientists, particularly those who are less computer savvy. Herein, we present DrugFlow, an AI-driven one-stop platform that offers a clean, convenient, and cloud-based interface to streamline early drug discovery workflows. By seamlessly integrating a range of innovative AI algorithms, covering molecular docking, quantitative structure-activity relationship modeling, molecular generation, ADMET (absorption, distribution, metabolism, excretion and toxicity) prediction, and virtual screening, DrugFlow can offer effective AI solutions for almost all crucial stages in early drug discovery, including hit identification and hit/lead optimization.

Higher prevalence of thyroid-specific autoantibodies (TPOAb and TgAb) is related to a higher prevalence of fractures in females: results from NHANES 2007-2010.

Unlabelled: A retrospective analysis was conducted using data from the NHANES. Bone mineral density (BMD) was compared in different thyroid-specific autoantibodies groups. Strengths of associations were calculated by using binary logistic regression models.

The innovative design of high-performance layered transition metal oxides for sodium-ion batteries from a commercial perspective.

Sodium-ion batteries (SIBs), which have ample reserves and low production costs, are receiving more and more attention. As promising cathode candidates, layered transition metal oxides (LTMOs) have attracted intensive interest for their nontoxicity, high theoretical capacities, ease of manufacture, suitable voltage, abundant resources, and potential low cost. However, the commercial implementation of LTMOs is still hampered by their low rate capability, low energy density, insufficient cycling stability, and air instability.

Bone marrow adipocytes and lung cancer bone metastasis: unraveling the role of adipokines in the tumor microenvironment.

Bone is a common site of metastasis for lung cancer. The "seed and soil" hypothesis suggests that the bone marrow microenvironment ("soil") may provide a conducive survival environment for metastasizing tumor cells ("seeds"). The bone marrow microenvironment, comprising a complex array of cells, includes bone marrow adipocytes (BMAs), which constitute about 70% of the adult bone marrow volume and may play a significant role in tumor bone metastasis.

Learning on topological surface and geometric structure for 3D molecular generation.

Highly effective de novo design is a grand challenge of computer-aided drug discovery. Practical structure-specific three-dimensional molecule generations have started to emerge in recent years, but most approaches treat the target structure as a conditional input to bias the molecule generation and do not fully learn the detailed atomic interactions that govern the molecular conformation and stability of the binding complexes. The omission of these fine details leads to many models having difficulty in outputting reasonable molecules for a variety of therapeutic targets.

Pituitary Apoplexy-associated Cerebral Salt Wasting Syndrome: A Case Report and Literature Review.

Purpose: This is a case report of a patient experiencing hyponatremia who was ultimately diagnosed with pituitary apoplexy-associated cerebral salt wasting syndrome (CSWS).

Methods: Laboratory tests, clinical evaluations, and magnetic resonance imaging were performed by specialists.

Findings: The patient presented with severe headache, thirst, and polyuria.

MF-SuP-p: Multi-fidelity modeling with subgraph pooling mechanism for p prediction.

Acid-base dissociation constant (p) is a key physicochemical parameter in chemical science, especially in organic synthesis and drug discovery. Current methodologies for p prediction still suffer from limited applicability domain and lack of chemical insight. Here we present MF-SuP-p (multi-fidelity modeling with subgraph pooling for p prediction), a novel p prediction model that utilizes subgraph pooling, multi-fidelity learning and data augmentation.

Global transfer of salinization on irrigated land: Complex network and endogenous structure.

Increasing globalization intensifies land redistribution via global supply chains. Interregional trade not only transfers embodied land but also displaces the negative environmental impact of land degradation from one region to another. This study sheds light on land degradation transfer by focusing on salinization directly whereas previous studies have extensively assessed the land resource embodied in trade.

Mitochondrial iron overload mediated by cooperative transfer of plasma membrane ATP5B and TFR2 to mitochondria triggers hepatic insulin resistance under PFOS exposure.

In general populations, insulin resistance (IR) is related to perfluorooctane sulfonate (PFOS), a persistent organic pollutant. However, the underlying mechanism remains unclear. In this study, PFOS induced mitochondrial iron accumulation in the liver of mice and human hepatocytes L-O2.

Significant Unconventional Anomalous Hall Effect in Heavy Metal/Antiferromagnetic Insulator Heterostructures.

The anomalous Hall effect (AHE) is a quantum coherent transport phenomenon that conventionally vanishes at elevated temperatures because of thermal dephasing. Therefore, it is puzzling that the AHE can survive in heavy metal (HM)/antiferromagnetic (AFM) insulator (AFMI) heterostructures at high temperatures yet disappears at low temperatures. In this paper, an unconventional high-temperature AHE in HM/AFMI is observed only around the Néel temperature of AFM, with large anomalous Hall resistivity up to 40 nΩ cm is reported.

How does Hashimoto's thyroiditis affect bone metabolism?

Bone marrow contains resident cellular components that are not only involved in bone maintenance but also regulate hematopoiesis and immune responses. The immune system and bone interact with each other, coined osteoimmunology. Hashimoto's thyroiditis (HT) is one of the most common chronic autoimmune diseases which is accompanied by lymphocytic infiltration.

[Methimazole Tablets-Induced Algospasm: Two Cases Report].

Here, we reported two cases with hyperthyroidism who complained of myalgia and muscle cramps during treatment with methimazole tablets (or Thyrozol, the brand name). One case experienced muscle cramps after taking Thyrozol for 6 months, and by this time the patient's thyroid function had returned to normal. In the other case, pain caused by muscular cramps began after the patient took Thyrozol for two weeks and the patient's thyroid function had not returned to normal yet at the time.

ALipSol: An Attention-Driven Mixture-of-Experts Model for Lipophilicity and Solubility Prediction.

Lipophilicity (log) and aqueous solubility (log) play a central role in drug development. The accurate prediction of these properties remains to be solved due to data scarcity. Current methodologies neglect the intrinsic relationships between physicochemical properties and usually ignore the ionization effects.

Machine learning methods for pK prediction of small molecules: Advances and challenges.

The acid-base dissociation constant (pK) is a fundamental property influencing many ADMET properties of small molecules. However, rapid and accurate pK prediction remains a great challenge. In this review, we outline the current advances in machine-learning-based QSAR models for pK prediction, including descriptor-based and graph-based approaches, and summarize their pros and cons.

Golgin Imh1 and GARP complex cooperate to restore the impaired SNARE recycling transport induced by ER stress.

The accumulation of misfolded proteins in the endoplasmic reticulum (ER) induces the unfolded protein response (UPR), which acts through various mechanisms to reduce ER stress. While the UPR has been well studied for its effects on the ER, its impact on the Golgi is less understood. The Golgi complex receives transport vesicles from the endosome through two types of tethering factors: long coiled-coil golgin and the multisubunit Golgi-associated retrograde protein (GARP) complex.

Perfluorooctane sulfonate induces mitochondrial calcium overload and early hepatic insulin resistance via autophagy/detyrosinated alpha-tubulin-regulated IP3R2-VDAC1-MICU1 interaction.

Perfluorooctane sulfonate (PFOS), one kind of persistent organic pollutants, is associated with insulin resistance (IR) in general population. However, the exact mechanism is still obscure. In this study, we found that 50 μM PFOS caused IR in L-02 hepatocytes after 1 h, and induced autophagy and mitochondrial calcium (Ca) accumulation as early as 0.

A complex network perspective on embodiment of air pollutants from global oil refining industry.

The air pollutants emitted from oil refining industry could be transferred across borders through the increasingly complex global trade network. However, the specific structural features of the network remain unclear. Based on the Multi-regional Input-output method and complex network theory, we make a first attempt to trace six oil refining air pollutants embodied in the international trade.

Intracranial Germinoma Misdiagnosed as Hyperthyroidism: A Case Report and Review of the Literature.

Intracranial germ cell tumors (GCTs) are relatively rare, which account for 0.5% of all primary intracranial neoplasms. Intracranial germinomas most commonly occur in the pineal and suprasellar region, making up the majority of all intracranial GCTs.

Polarization-switching pathway determined electrical transport behaviors in rhombohedral BiFeO thin films.

We investigated the polarization-switching pathway-dependent electrical transport behaviors in rhombohedral-phase BiFeO thin films with point contact geometry. By combining conducting-atomic force microscopy and piezoelectric force microscopy, we simultaneously obtained current-voltage curves and the corresponding domain patterns before and after the polarization switching. The results indicate that for the (001)-oriented film, the abrupt current (due to polarization reversing) increases with the enhanced switching voltage for 109° and 180° switching events.

The role of NFAT2/miR-20a-5p signaling pathway in the regulation of CD8 naïve T cells activation and differentiation.

T cell dysfunction is a common characteristic in leukemia patients that significantly impacts clinical treatment and prognosis. However, the mechanism underlying T cell dysfunction and its reversal remains unclear. In this study, in accordance with our previous findings, we found that the expression of NFAT2 and pri-miR-17 ~ 92 are lower in peripheral blood CD3 T cells from chronic myelogenous leukemia (CML) patients by gene expression analysis.