With advances in computational power, improved algorithms and reduced costs, molecular dynamics simulations have become potent tools to investigate protein dynamics. “[Such] simulations allow ...

Accurately determining the binding sites in protein-protein interactions is essential for breakthroughs in biomedicine.

Structures of ApoB100 show LDL receptor contact points ...

For example, cryo-electron microscopy can resolve static protein structures but cannot ... learning-based structure ...

Researchers have made a meaningful advance in the simulation of molecular electron transfer -- a fundamental process underpinning countless physical, chemical and biological processes. The study ...

Scientists are tapping powerful AI to predict how proteins interact — a tall order even for AI — in the stubborn, fascinating ...

CD ComputaBio’s PROTAC drug development services are meticulously designed to streamline the discovery and optimization process. The company delivers best-in-class support across the entire PROTAC ...

Recent advancements in understanding the molecular basis of the prostaglandin D2 receptor (DP2) have significant implications ...

For years, scientists in the field of molecular dynamics have been squeezed in their research. Traditional simulations that ...

More information: Katharina M. Steinegger et al, Molecular Dynamics Simulations Elucidate the Molecular Organization of Poly(beta-amino ester) Based Polyplexes for siRNA Delivery, Nano Letters (2024).

Researchers at Rice University have made a meaningful advance in the simulation of molecular electron transfer — a ...