The BMaps web application now supports generating Boltzmann Water Maps on structures from the Protein Data Bank.
Maps of where water molecules bind to proteins are an important tool for drug designers to obtain insights about how bound waters may impact the binding affinity of their compounds. Water maps from simulations, unlike other methods, provide a reliable free energy ranking of affinity of waters, so weak versus strong binders can be distinguished.
Grand Canonical Monte Carlo simulations provide accurate water maps, unique in efficiently accounting for multi-water complexes. However, these simulations were previously not available to the broader research community.
Now, in the BMaps web application, users can run their own simulations, with just a few mouse clicks, on structures from the Protein Data Bank or their own structures. Simulations can be run both with and without a bound drug compound, providing information about displaced water molecules.
Boltzmann water maps are now available at an unprecedented low cost, making this new tool affordable to drug researchers everywhere.