[HTML][HTML] Using residue interaction networks to understand protein function and evolution and to engineer new proteins
Highlights•Residue interaction networks provide a graph-based description of protein
structure.•RINs provide a computationally effective way to obtain important topological …
structure.•RINs provide a computationally effective way to obtain important topological …
Graph theory approaches for molecular dynamics simulations
Graph theory, a branch of mathematics that focuses on the study of graphs (networks of
nodes and edges), provides a robust framework for analysing the structural and functional …
nodes and edges), provides a robust framework for analysing the structural and functional …
Enzyme enhancement through computational stability design targeting NMR-determined catalytic hotspots
Enzymes are the quintessential green catalysts, but realizing their full potential for
biotechnology typically requires improvement of their biomolecular properties. Catalysis …
biotechnology typically requires improvement of their biomolecular properties. Catalysis …
AlloPool: An Adaptive Graph Neural Network for Dynamic Allosteric Network Prediction in Protein Systems
P Barth, M Marfoglia, L Guirardel - bioRxiv, 2024 - biorxiv.org
Allosteric communication is essential to protein function, facilitating the dynamic regulation
of biological responses through the propagation of structural and dynamic changes between …
of biological responses through the propagation of structural and dynamic changes between …