Conformational generation is a recurrent challenge in early phases of drug design, mostly due to the task of making sense between the number of conformers generated and their relevance for biological purposes. In this sense, ConfID, a Python-based computational tool, was designed to identify and characterize conformational populations of drug-like molecules sampled through molecular dynamics simulations. By using molecular dynamics (MD) simulations (and assuming accurate parameters are used), ConfID can identify all conformational populations sampled in the presence of solvent and quantify their relative abundance, while harnessing the benefits of MD and calculating time-dependent properties of each conformational population identified. To read a complete ConfID documentation and tutorials, access: https://github.com/sbcblab/confid
Snaps are applications packaged with all their dependencies to run on all popular Linux distributions from a single build. They update automatically and roll back gracefully.
Snaps are discoverable and installable from the Snap Store, an app store with an audience of millions.
If you’re running Kubuntu 16.04 LTS (Xenial Xerus) or later, including Kubuntu 18.04 LTS (Bionic Beaver) and Kubuntu 18.10 (Cosmic Cuttlefish), you don’t need to do anything. Snap is already installed and ready to go.
Versions of Kubuntu between 14.04 LTS (Trusty Tahr) and 15.10 (Wily Werewolf) don’t include snap by default, but snap can be installed from the command line as follows:
sudo apt update
sudo apt install snapd
To install ConfID: Conformational Identifier, simply use the following command:
sudo snap install confid
Browse and find snaps from the convenience of your desktop using the snap store snap.
Interested to find out more about snaps? Want to publish your own application? Visit snapcraft.io now.
