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 …
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…
DeepP450: Predicting Human P450 Activities of Small Molecules by Integrating Pretrained Protein Language Model and Molecular Representation
ABSTRACT: Cytochrome P450 enzymes (CYPs) play a crucial role in Phase I drug metabolism in the human body, and CYP activity toward compounds can significantly affect druggabil…
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…
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…
Nickel-catalyzed enantioselective domino Heck/Sonogashira coupling for construction of C(sp)-C(sp3) bond-substituted quaternary carbon centers
ABSTRACT: Enantioselective chemical transformations to introduce sp carbons and trifluoromethyl group into 3,3-disubstituted-2-oxindoles is among chemists' most wanted. We rep…
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…
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…
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…
Diastereo- and Enantioselective Synthesis of Eight-Membered Heterocycles via an Allylation/Ring Expansion Sequence Enabled by Multiple Catalysis
ABSTRACT: The development of protocols for constructing chiral medium-sized heterocycles with high efficiency and excellent stereocontrol is of great interest owing to their u…
