Tag: molecular dynamics simulations

A new review explains why no single instrument can fully characterize the mobile, non-freezing water inside proteins, polymers, and nanoscale ...

Cryo-electron microscopy structures of the Anopheles stephensi IR8a-IR75k receptor complex reveal how carboxylic acid odorants are recognized and how binding ...

A structure-based screening campaign has identified compounds that inhibit multiple essential Staphylococcus aureus enzymes, with two candidates showing potent antibacterial ...

Molecular dynamics simulations of pyrimidine-nucleoside phosphorylase from Bacillus subtilis show that the enzyme's conformational state controls ligand retention and compound-specific ...

A new graph neural network framework called AlloPool distills molecular dynamics simulations into minimal, time-resolved interaction networks that reveal how ...

Researchers blended three self-assembled molecules into high-entropy hole-selective contacts, achieving a certified 27.31% efficiency and negligible loss after 1,300 hours ...

A new computational study shows that piperine, the pungent alkaloid of black pepper, binds the Parkinson's-related MAO-B enzyme more strongly ...

A new RMIT review synthesises molecular dynamics simulation studies showing how graphene-based nanofillers and elastomer chemistry govern the interfacial interactions ...

A computational screening study has identified two non-covalent inhibitor candidates against the human rhinovirus 3C protease that outperform the reference ...

The Nipah virus, one of the deadliest pathogens on the World Health Organization's priority list, has long haunted public health ...