Preprint | Enhancing Enzyme Activity with Mutation Combinations Guided by Few-shot Learning and Causal Inference
ABSTRACT: Designing enzyme sequences to enhance product yield represents a fundamental challenge in metabolic engineering. Here, we established a workflow that integrates comp…
Nature Methods | EvoAI enables extreme compression and reconstruction of the protein sequence space
ABSTRACT: Designing proteins with improved functions requires a deep understanding of how sequence and function are related, a vast space that is hard to explore. The ability …
Journal of Cheminformatics | Protein-small molecule binding site prediction based on a pre-trained protein language model with contrastive learning
ABSTRACT: Predicting protein-small molecule binding sites, the initial step in structure-guided drug design, remains challenging for proteins lacking experimentally derived li…
Nature Communications | Coronavirus envelope protein activates TMED10-mediated unconventional secretion of inflammatory factors
ABSTRACT: The precise cellular mechanisms underlying heightened proinflammatory cytokine production during coronavirus infection remain incompletely understood. Here we identi…
Nature | Molecular basis of human noradrenaline transporter reuptake and inhibition
ABSTRACT: Noradrenaline, also known as norepinephrine, has a wide range of activities and effects on most brain cell types1. Its reuptake from the synaptic cleft heavily relie…
Journal of Chemical Theory and Computation | PointGAT: A Quantum Chemical Property Prediction Model Integrating Graph Attention and 3D Geometry
ABSTRACT: Predicting quantum chemical properties is a fundamental challenge for computational chemistry. While the development of graph neural networks has advanced molecular …
Biomacromolecules | Enhancing Protein Solubility via Glycosylation: From Chemical Synthesis to Machine Learning Predictions
ABSTRACT: Glycosylation is a valuable tool for modulating protein solubility; however, the lack of reliable research strategies has impeded efficient progress in understanding…
Briefings in Bioinformatics | Protein-DNA binding sites prediction based on pre-trained protein language model and contrastive learning
ABSTRACT: Protein-DNA interaction is critical for life activities such as replication, transcription, and splicing. Identifying protein-DNA binding residues is essential for m…
eLife | H3-OPT: Accurate prediction of CDR-H3 loop structures of antibodies with deep learning
ABSTRACT: Accurate prediction of the structurally diverse complementarity determining region heavy chain 3 (CDR-H3) loop structure remains a primary and long-standing challeng…
