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MultiRSF: A Deep Learning Approach for Predicting RNA-Small-Molecule Binding Sites Using Surface Characteristics

Identification of RNA-small-molecule binding sites is a critical first step in RNA-targeted drug discovery. Although several machine learning methods have made progress by integrating RNA sequence, secondary structure, and 3-dimensional (3D) atomic arrangement information to identify nucleotide level binding residues...

Jia-Sai Shu, Wen-Tao Xia, Ying-Jie Zheng et al. · 0 citations
Jul 2026

In Silico Design of High-Affinity Antibody VRC34.01 for HIV-1 Fusion Peptide Recognition.

Detailed molecular dynamics simulations combined with free energy perturbation calculations were used to systematically investigate the effects of point mutations on both the fusion peptide and the antibody, providing a quantitative and structural framework for understanding fusion peptide recognition.

Mei Feng, Nan Wang, Yi Song et al. · 0 citations

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