Simulating how atoms and molecules move over time is a central challenge in computational chemistry and materials science.

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 ...

Molecular dynamics simulations offer a detailed atomic-scale perspective of liquid interfaces, enabling researchers to probe structural and dynamical properties that govern the boundary between ...

Researchers from BIFOLD and Google DeepMind have developed MD-ET, a transformer-based molecular dynamics model that omits traditional physics constraints like energy conservation and equivariance.

A research team of The Hong Kong University of Science and Technology (HKUST) has recently solved a long-standing puzzle using large-scale molecular dynamics simulation and theoretical analysis, ...

Scientists have identified and demonstrated a method to process a plant-based material called nanocellulose that reduced energy needs by a whopping 21%, using simulations on the lab's supercomputers ...

An asymmetric kleisin path breaks the symmetry of the SMC homodimer, ensuring unidirectional DNA translocation via a segment capture mechanism.

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 ...