We rarely think about how liquids flow—why honey is thick, water is thin or how molten plastic moves through machines. But ...

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 ...

See how Gemini 2.5 Pro Experimental uses its reasoning capabilities to create an interactive simulation of a reflection nebula. Hear Australian PM’s speech after ‘landslide victory’ in test ...

Different models have been proposed to describe the interactions between residues during simulations and network models have been particularly popular, including methods on single structures and ...

A 1000 ns comparative molecular dynamics simulation (MDS) was executed using the CHARMM force field. This simulation encompassed both the Apo (WT and MT HER2-L755S) and the Holo state with four ...

Global Context representing graph-level information, for example gravity in a physics simulation or overarching characteristics in a dataset Graphs can be built from both static and dynamic properties ...

To generate molecular trajectories, MDGen employs a flow-based model conditioned on key frames and amino acid sequences. Using a velocity network, it learns the distribution of molecular motion over ...

Comparative graphs from Molecular Dynamics simulations (lines in black corresponds to the co-crystallographic ligand (D1); in red, imidazole derivative with low activity (D2); in blue, the second most ...

However, scientists in Australia – with the help of the exascale-class “Frontier” supercomputer at Oak Ridge National Laboratory – spent four years creating software that can run a quantum molecular ...

Sandia National Laboratories announced today a new speed record in molecular dynamics simulation. A collaborative research team ran simulations using the Cerebras Wafer Scale Engine (WSE) processor ...

Many of these tools could be used as a starting point to incorporate computer visualizing into a classroom setting, (21) and there are several existing resources and activities using computational or ...

Existing molecular dynamics (MD) simulations have been used to track molecular movements based on factors like bond length and angle. The proposed method, ViSNet, introduces a vector-scalar ...