Speedy water computation

A high-speed geometric model can predict how a given biomolecule will interact with water molecules twenty times faster than previous approaches, according to researchers at the University of California, San Diego. Our research explores how water can change the shape of a molecule, how different molecules can get along well in water and, ultimately, how drug molecules can hit targets with the help of water, says team leader Bo Li. Details of this phase-field approach to implicit solvation of biomolecules with Coulomb-field approximation are reported in The Journal of Chemical Physics.