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), Linux Mint 19 (Tara), Linux Mint 19.1 (Tessa) and the latest release, Linux Mint 20 (Ulyana).
You can find out which version of Linux Mint you’re running by opening System info from the Preferences menu.
On Linux Mint 20, /etc/apt/preferences.d/nosnap.pref needs to be removed before Snap can be installed. This can be accomplished from the command line: