BIOLOGICAL REACTIONS IN SOLUTION
Build a batch. Explore the chemistry.
Arrange your reactants, choose their surroundings and send the batch to RunPod.
Learning & physical time: inspect the model comparison and diffusion checks →
1 Choose reactions
The original geometries are preserved while the solvent relaxes around them. A gas-phase transition state is not automatically a solution transition state.
Submit a custom reaction
Include all reacting molecules and transferred atoms. Charge and atom balance are checked before calculation.
2 Set the solution
Comma-separated values create separate runs. Achieved concentrations are recorded after rounding to whole ions.
Explicit water. The selected reactant protonation states are preserved; this does not impose a pH reservoir.
3 Arrange the starting molecules
Drag a molecule to move it. Scroll to zoom. Bulk water and salt are added automatically by the worker; participating water molecules are shown here.
4 Generate and label
Guided runs sample changing bonds. Their bias is excluded from reference energies and forces. Completed paths are not reaction-rate measurements.
AUTOMATIC PREPARATION → REFERENCE → CHECKS → EXPORT
Your reaction queue
Submitted batches appear here, with progress and downloadable results.