Molecular dynamics (MD) simulations offer a powerful computational approach to decipher the complex and transient nature of peptide-protein interactions. By calculating the time-dependent behaviour of ...

Molecular dynamics (MD) simulations have emerged as an indispensable tool in the investigation of biomolecular systems, offering atomistic insights into the dynamic behaviour of proteins, nucleic ...

In the pharmaceutical discovery process, understanding a drug’s residence time—the duration a molecule remains bound to its ...

CGSchNet, a fast machine-learned model, simulates proteins with high accuracy, enabling drug discovery and protein engineering for cancer treatment. Operating significantly faster than traditional all ...

An international team led by Einstein Professor Cecilia Clementi in the Department of Physics at Freie Universität Berlin introduces a breakthrough in protein simulation. The study, published in the ...

Dynamin is a protein that plays a central role in endocytosis—the process where cells internalize substances by wrapping them in cell membrane vesicles. For a vesicle to detach, the neck of the ...

AI takes centre stage at an EMBO workshop exploring emerging trends, collaborative opportunities, and recent advances in computational structural ...

Researchers have used computational models to understand what drives the accumulation of alpha-synuclein protein, a key culprit in the development of Parkinson's disease. Researchers have used ...

Molecular Dynamics Simulations are grounded in classical mechanics, particularly Newton’s laws of motion, to predict how particles move within a system. The force acting on each atom is calculated ...

Cancer research focuses on a protein called Sirtuin 2 (SIRT2) as a potential drug target. A new study identified two fungal ...

Researchers have used computational models to understand what drives the accumulation of alpha-synuclein protein, a key culprit in the development of Parkinson’s disease. The study, published today as ...