Machine learning is rapidly transforming molecular dynamics simulations by enabling the construction of highly accurate interatomic potentials derived from high‐level quantum calculations. This ...

Molecular dynamics simulations have emerged as an indispensable tool in modern biomedical research, particularly in the study of protein kinases. This computational approach permits detailed ...

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 ...

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 ...

Hydrophobic interactions describe the natural tendency of non-polar molecules to avoid contact with water, a phenomenon fundamental to processes from protein folding to synthetic material design.

Molecular dynamics simulations have emerged as a pivotal tool in the study of polymers and soft matter, enabling scientists to bridge the gap between atomistic detail and mesoscale phenomena. These ...

Configurational entropy quantifies the number of accessible molecular arrangements within a system and is a critical parameter in understanding thermodynamic properties, binding affinities and ...

The formation of ice from supercooled water is a process that underpins natural phenomena ranging from cloud formation and climate regulation to technological applications such as cryopreservation.

Molecular dynamics simulations have become indispensable for elucidating the microscopic details of water and its hydrogen bond network. These computational methods enable the characterisation of ...

Molecular dynamics (MD) simulations offer a robust framework for predicting diffusion coefficients by bridging microscopic particle motion with macroscopic transport properties. At the heart of these ...

This research area employs molecular dynamics (MD) simulations to unravel the intricate behaviour of molecules at the juncture between vapour and liquid phases. MD simulations provide atomistic ...

The investigation of electrochemical interfaces has become a cornerstone in understanding energy conversion, storage and catalysis. By employing molecular dynamics simulations alongside quantum ...