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
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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.
Snap is available for CentOS 7.6+, and Red Hat Enterprise Linux 7.6+, from the Extra Packages for Enterprise Linux (EPEL) repository. The EPEL repository can be added to your system with the following command:
sudo yum install epel-release
Snap can now be installed as follows:
sudo yum install snapd
Once installed, the systemd unit that manages the main snap communication socket needs to be enabled:
sudo systemctl enable --now snapd.socket
To enable classic snap support, enter the following to create a symbolic link between /var/lib/snapd/snap and /snap:
sudo ln -s /var/lib/snapd/snap /snap
Either log out and back in again, or restart your system, to ensure snap’s paths are updated correctly.
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.