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
For versions of Ubuntu between 14.04 LTS (Trusty Tahr) and 15.10 (Wily Werewolf), as well as Ubuntu flavours that don’t include snap by default, snap can be installed from the Ubuntu Software Centre by searching for snapd.
Alternatively, snapd can be installed from the command line:
sudo apt update
sudo apt install snapd
Either log out and back in again, or restart your system, to ensure snap’s paths are updated correctly.
Install ConfID: Conformational Identifier
To install ConfID: Conformational Identifier, simply use the following command: