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 ...

It remains to be seen how far Trump will go to keep America hooked on fossil fuels. It’s clear, however, that more and more ...

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 ...