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 Linux Mint 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 is available for Linux Mint 18.2 (Sonya), Linux Mint 18.3 (Sylvia), and the latest releases, Linux Mint 19 (Tara), Linux Mint 19.1 (Tessa), Linux Mint 19.2 (Tina) and Linux Mint 19.3 (Tricia).
You can find out which version of Linux Mint you’re running by opening System info from the Preferences menu. To install snap from the Software Manager application, search for snapd and click Install.
Alternatively, snapd can be installed from the command line:
sudo apt update
sudo apt install snapd
Either restart your machine, or log out and in again, to complete the installation.
Install ConfID: Conformational Identifier
To install ConfID: Conformational Identifier, simply use the following command: