Mathematicians unleash multifold speed boost for supercomputer simulations of molecules

More than 20% of the workload on the world's 500 fastest supercomputers is spent simulating how atoms and molecules move—with applications ranging from material design to identifying drug interactions ...
Nature

Driving forces in the assembly of lipid nanoparticles containing mRNA revealed by molecular dynamics simulations at acidic and physiological pH

This study utilized all-atom molecular dynamics (MD) simulations to investigate the interactions and driving forces involved in the formation of mRNA-containing lipid nanoparticles (LNPs) at acidic pH ...
Nature

Identification of potential modulators for human GPD1 by docking-based virtual screening, molecular dynamics simulations, binding free energy calculations, and DeLA-drug analysis

Cytosolic Glycerol-3-phosphate dehydrogenase 1 (GPD1, EC 1.1.1.8) plays a pivotal role in regulating the Embden-Meyerhof glucose glycolysis pathway (E-M pathway), as well as in conditions such as ...