As many reader knows that quantum chemical(QC) calculations are useful and important to determine conformational distributions of small molecules. Because chemists design molecule with not only 2D information but also 3D information. However, computational cost of QC calculation is higher than molecular mechanics(MM) calculations. Last year, Prof. John D Chodera’s group published useful approach forContinue reading “Molecular fragmentation tool for quantum chemical torsion scan #open_force_field #RDKit”