Ionic liquids (ILs) are a class of molten salts with a collection of exciting properties, which have been employed for wide-ranging applications ...

Japanese researchers have developed a simulation-based technique to measure the bending rigidity of graphene sheets with ...

Ionic liquids (ILs) are a class of molten salts with a collection of exciting properties, which have been employed for ...

An international team led by Einstein Professor Cecilia Clementi in the Department of Physics at Freie Universität Berlin introduces a breakthrough in protein simulation.

CGSchNet, a fast machine-learned model, simulates proteins with high accuracy, enabling drug discovery and protein ...

An international team led by Einstein Professor Cecilia Clementi in the Department of Physics at Freie Universität Berlin has ...

The release of "Open Molecules 2025", an unprecedented dataset of molecular simulations, can accelerate opportunities for machine learning to transform research in fields such as biology ...

Accurately modeling chemical reactions in molecular dynamics simulations requires detailed pre- and postreaction templates, often created through labor-intensive manual workflows. This work introduces ...

See how Gemini 2.5 Pro Experimental uses its reasoning capabilities to create an interactive simulation of a reflection nebula.

Molecular dynamics (MD) simulation further confirmed the stability of the IL-23-L1 complex, highlighting a robust interaction between L1 and the target enzyme, with Tyr100 being one of the amino acids ...

Molecular dynamics simulations offer insights into macromolecular structures and functions through extensive time-series atomic data. Two widely used metrics for assessing these simulations are RMSD ...