Abstract: Exploring drug-target binding affinity (DTA) is essential for drug discovery ... we propose using the multiscale motif-aware relation graph (MMRG) rather than the SMILES representation to ...

MIIT Key Laboratory for Low-Dimensional Quantum Structure and Devices & School of Integrated Circuits and Electronics, Beijing Institute of Technology, Beijing 100081, China ...

ABSTRACT: For a simple undirected graph G, let A( G ) be the (0, 1) adjacency matrix of G. The Seidel matrix of G, is defined as S( G )=J−I−2A( G ) , where J is the all-one matrix and I is the ...

ABSTRACT: We consider the problem of graphs characterization by its matching polynomial. In the paper, we show that P m ∪T( 1,3,n ) are determined by its matching polynomial iff m is even or 3 and n≠3 ...

More information: Songbo Ye et al, Hydrogen Binding Energy Is Insufficient for Describing Hydrogen Evolution on Single‐Atom Catalysts, Angewandte Chemie International Edition (2025). DOI: 10. ...

Hydrogen-based technologies are becoming more of a topic as renewable and clean energy sources are desired. A controversial take in this world is that hydrogen binding energy might not be the ...

However, most of them typically focus on atom-level graph representations and omit the residue-level information in PL complexes, which are considered essential for understanding the binding mechanism ...