GCduo: An Open-Source Software for GC × GC–MS Data Analysis

Academic Background and Research Motivation With the growing demand for the analysis of complex samples, chromatographic technologies—especially comprehensive two-dimensional gas chromatography coupled with mass spectrometry (GC×GC–MS)—have emerged as a powerhouse for untargeted metabolomics and related fields, demonstrating exceptional resolving p...

DockEM: An Enhanced Method for Atomic-Scale Protein–Ligand Docking Refinement Leveraging Low-to-Medium Resolution Cryo-EM Density Maps

Academic Background and Research Motivation In recent years, protein–ligand docking has rapidly developed as a core technology for virtual drug screening and structure-based drug discovery. Despite improvements in drug discovery efficiency through large-scale high-throughput screening technologies, new drug development still faces high costs, long ...

A Sparse Bayesian Committee Machine Potential for Oxygen-Containing Organic Compounds

Academic Background In the fields of materials science and chemistry, understanding the properties of materials at the atomic level is crucial. However, traditional methods for calculating interatomic potentials, such as Density Functional Theory (DFT), while highly accurate, are computationally expensive and difficult to apply to large-scale syste...

GutBugDB: A Web Resource to Predict the Human Gut Microbiome-Mediated Biotransformation of Biotic and Xenobiotic Molecules

In recent years, the significant role of the human gut microbiota (HGM) in the metabolism of drugs and nutrients has gradually been recognized. The gut microbiota not only affects the bioavailability of orally administered drugs but also participates in the biotransformation of drugs and bioactive molecules through its metabolic enzymes, thereby in...

Mechanistic Insights into Inactivating Mutations in the Proton-Coupled Folate Transporter (SLC46A1), and Compensatory Mutations that Restore Function

Research Background and Problem Statement Hereditary Folate Malabsorption (HFM) is a rare autosomal recessive disorder characterized by impaired intestinal absorption of folates and hindered transport across the choroid plexus into cerebrospinal fluid. This disease is caused by inactivating mutations in the gene encoding the Proton-Coupled Folate T...

Multi-Task Aquatic Toxicity Prediction Model Based on Multi-Level Features Fusion

Academic Background With the growing threat of organic compounds to environmental pollution, studying the toxic responses of different aquatic organisms to these compounds has become crucial. Such research not only helps assess the potential ecological impacts of pollutants on the overall aquatic ecosystem but also provides significant scientific f...

Decoupled Peak Property Learning for Efficient and Interpretable Electronic Circular Dichroism Spectrum Prediction

Efficient and Interpretable Electronic Circular Dichroism Spectrum Prediction: Decoupled Peak Property Learning Academic Background Electronic Circular Dichroism (ECD) spectroscopy is a crucial tool for studying molecular chirality, particularly in asymmetric organic synthesis and the pharmaceutical industry, where it is used to distinguish the abs...

Approaching Coupled-Cluster Accuracy for Molecular Electronic Structures with Multi-Task Learning

Machine Learning Boosts Quantum Chemistry: Predicting Molecular Electronic Structures Approaching Coupled-Cluster Accuracy Academic Background In physics, chemistry, and materials science, computational methods are key tools for uncovering the mechanisms behind diverse physical phenomena and accelerating materials design. However, quantum chemistry...

Spin-Symmetry-Enforced Solution of the Many-Body Schrödinger Equation with a Deep Neural Network

Research on Deep Learning Framework for Spin-Symmetry-Enforced Solutions to the Many-Body Schrödinger Equation: A Groundbreaking Achievement In the fields of quantum physics and quantum chemistry, the description of many-body electron systems has always been an important yet highly challenging topic. Accurately characterizing strong electron-electr...

Mechanism of Proton Release During Water Oxidation in Photosystem II

Mechanism of Proton Release during Water Oxidation in Photosystem II Academic Background Photosystem II (PSII) is the only enzyme in nature capable of catalyzing water splitting, a reaction that not only releases oxygen but also provides electrons for biomass synthesis. The water-splitting reaction releases protons into the thylakoid lumen, forming...