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 ...

An international team led by Einstein Professor Cecilia Clementi in the Department of Physics at Freie Universität Berlin has introduced CGSchNet, a machine-learned coarse-grained (CG) model that can ...

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 ...

For many people, "protein" is the key element of a food order. However, beyond the preferred choice of meats or plant-based alternatives, proteins encompass a large class of complex biomolecules whose ...

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 ...

Barcelona researchers have created an algorithm for studying protein aggregation and mutating proteins from AlphaFold.

DNA inside the nucleus is not packed as a rigid regular fiber—linker histone H1 dynamically binds and loosely "glues" ...

ATP is produced by an enzyme called ATPase, which consists of two molecular motors, F o and F 1, that rotate in opposite ...

Alzheimer's disease (AD) is a neurodegenerative disorder characterized by progressive memory loss, cognitive decline, and behavioral changes. The deficits linked to AD are known to result from the ...