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…
Cell Reports Physical Science | Coupling of alkynes and aryl halides with nickel-catalyzed Sonogashira reactions
ABSTRACT: Methods for incorporating alkynes into molecular skeletons have been the subject of continued research. Compared to the cross-couplings used to form C–C(sp3) and C–C…
Journal of Virology | Susceptibilities of Human ACE2 Genetic Variants in Coronavirus Infection
ABSTRACT: The coronavirus disease 2019 (COVID-19) pandemic, caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), has resulted in more than 235 million cases…
Organic Chemistry Frontiers | Elucidating the selectivity of dyotropic rearrangements of β-lactones: a computational survey
ABSTRACT: The dyotropic rearrangement of β-lactones is a neglected treasure in the family of multi-bond reactions and pericyclic reactions. Despite its appealing synthetic pot…
Chemical Science | Controlled movement of ssDNA conjugated peptide through Mycobacterium smegmatis porin A (MspA) nanopore by a helicase motor for peptide sequencing application
ABSTRACT: The lack of an efficient, low-cost sequencing method has long been a significant bottleneck in protein research and applications. In recent years, the nanopore platf…
