Analytical method for conformational characterization using molecular dynamics
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
Enable snaps on openSUSE and install ConfID: Conformational Identifier
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 can be installed from the command line on openSUSE Leap 42.3, Leap 15 and Tumbleweed.
You need first add the snappy repository from the terminal. Leap 15 users, for example, can do this with the following command:
Swap out openSUSE_Leap_15.0 for either openSUSE_Leap_42.3 or openSUSE_Tumbleweed if you’re using a different version of openSUSE.
With the repository added, import its GPG key:
Finally, upgrade the package cache to include the new snappy repository:
Snap can now be installed with the following:
You then need to either reboot, logout/login or source /etc/profile to have /snap/bin added to PATH.
Additionally, enable and start both the snapd and the snapd.apparmor services with the following commands: