Molecular Dynamics (MD): A simulation technique that models the time-dependent behaviour of molecular systems, offering insights into the motions and interactions of atoms and molecules.

Imagine a bacterial cell—one of the multi-drug-resistant varieties that keep infectious disease experts up at night—blown ...

A research team has successfully visualized the ultrafast dynamics of quasi-particles known as excitons, which are generated in carbon nanotubes (CNTs) upon light excitation.

We use quantum mechanical calculations to develop a full set of force field parameters in order to perform molecular dynamics simulations to understand and optimize the molecular storage properties ...

2.4 Molecular dynamics simulations. Based on the molecular docking results, this study identified two targets that exhibited favorable interactions with osimertinib. To further investigate the dynamic ...

The dynamic and energetic properties of the alkali and halide ions were calculated using molecular dynamics (MD) and free energy simulations with various different water and ion force fields including ...

Del Tatto et al. developed a framework for determining causal links in molecular simulations. The framework uses two ...

Spatial metabolomics is transforming our understanding of microbial systems by uncovering the localized molecular dynamics ...

To adapt Boltz-2 to binding affinity predictions, the training set was expanded into new territories, including molecular dynamics simulations, such as MISATO, mdCATH, and ATLAS, and experimental ...

Renal diseases such as chronic kidney disease, acute kidney injury, and renal cancers pose critical challenges on a global scale. These illnesses often ...