Nature

Identification of bioactive phytoconstituents as promising ABL2 inhibitors using virtual screening and molecular dynamics simulation

ABL proto-oncogene 2 (ABL2) is an essential nonreceptor tyrosine kinase that regulates cytoskeletal dynamics, cell adhesion, and migration. ABL2 is dysregulated in multiple cancers and represents a ...
Nature

Using deep learning and molecular dynamics simulations to unravel the regulation mechanism of peptides as noncompetitive inhibitor of xanthine oxidase

Xanthine oxidase (XO) is a crucial enzyme in the development of hyperuricemia and gout. This study focuses on LWM and ALPM, two food-derived inhibitors of XO. We used molecular docking to obtain three ...
Phys.org

Proposal outlines open ecosystem to make molecular simulation data reusable and AI-ready

More than a hundred experts in molecular simulation have published a paper in the journal Nature Methods calling for a paradigm shift in molecular dynamics data management. The paper, led by Modesto ...