BOSS Quick Start

Before you dock a molecule, run quantum chemistry on it or simulate it, you need a good 3D structure. But a flexible molecule can take many shapes, and starting from the wrong one can mislead a docking score, a quantum-chemistry energy or a simulation. Finding the right shape by hand means turning each bond, one at a time, and comparing energies.

BOSS Quick Start does that in one click. Give it a molecule — as a SMILES string, a drawing, a name or a structure file — and BOSS, the group’s simulation engine, assigns the OPLS-AA atom types and CM1A partial charges, searches the shapes the molecule can take, computes each one’s energy in water modelled as a continuum (GB/SA), and keeps the one most stable in water. You get the most stable shape, how strongly water holds on to it, its dipole and surface area, and plain files ready for docking, quantum chemistry and viewing.

Getting a molecule ready is what other research groups use BOSS for most often — and here it takes from a few seconds to a few minutes, with nothing to install.