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 have emerged as a pivotal tool for elucidating the intricate behaviour of fullerenes in various solvents, particularly water. Fullerenes, a unique class of carbon ...

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 powerful tool for elucidating the structure and dynamics of semifluorinated alkanes (SFAs) at various interfaces. Owing to their unique diblock nature, ...

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 (MD) simulations have emerged as a pivotal tool in elucidating the intricate behaviours of nucleic acids at the atomic scale. These computational methods offer a dynamic portrayal ...

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.

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 ...

Recent advances in nucleation dynamics and molecular simulations have considerably refined our understanding of phase transition mechanisms. At its core, nucleation involves the spontaneous formation ...