Original entry published in CBDD Research Group Blog. We have found ourselves several times in a situation where we have to parametrize compounds for running MDs. In this blog entry, I will try to set up a protocol for parametrization of small molecules dihedrals for AMBER using Gaussian and sander (based on the tutorial found […]

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Original entry published in CBDD Research Group Blog. Here you will find a a short tutorial about how to generate ROC curves and other statistics after running rDock molecular docking (for other programs such as Vina or Glide, just a little modification on the way dataforR_uq.txt file is interpreted will make it work, see below). […]

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