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
Swap out openSUSE_Leap_15.2 for openSUSE_Leap_15.1, openSUSE_Leap_15.0, or openSUSE_Tumbleweed if you’re using a different version of openSUSE.
With the repository added, import its GPG key:
sudo zypper --gpg-auto-import-keys refresh
Finally, upgrade the package cache to include the new snappy repository:
sudo zypper dup --from snappy
Snap can now be installed with the following:
sudo zypper install snapd
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: