Conformation search via cool dynamics

presentation · 7 years ago
by Ödön Farkas (Eötvös Loránd University)
Calculator Plugins (logP logD pKa etc...)

The present method is the basis of the developing Conformation Plugin, a new calculator tool in Marvin. Our method is not one of the usual conformer search techniques, as it uses a new molecular dynamics method to directly provide ready-to-use low energy conformations. The advantage of conformation search instead of optimizing conformers, when one is looking for bioactive conformations, is shown. We present the highlights of the algorithm and comparisons based on data published recently.

Odon Farkas (Eotvos University) - Conformation search via cool dynamics