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Training Set for the Prediction of Partial Charges
(2018)Parametrization of small organic molecules for classical molecular dynamics simulations is not trivial. The vastness of the chemical space makes approaches using building blocks challenging. The most common approach is therefore an invidual parametriza- tion of each compound by deriving partial charges from semi-empirical or ab initio calculations and inheriting the bonded and van der Waals (Lennard-Jones) parameters from a biomolecular ...Dataset