DeprecatedDeprecated Nodes version 22.214.171.124102141445 by Schrödinger
This node runs a MacroModel Rigid Rotor Harmonic Oscillator (RRHO) calculation to obtain the change in translational, rotational, vibrational, and total entropy of the ligand upon binding. It generates a table with the entropies ( T*dS_translational, T*dS_rotational, T*dS_vibrational and T*dS_total). Optionally, the input Maestro file can be included in the output table.
The conformational entropy is not computed, since that would require a thorough sampling of the energy landscape of the ligand both in the environment of the protein and in solution in order to obtain the partition function.
Note that this node takes a pose viewer file as input, i.e. a Maestro file that has the receptor as it first entry followed by the ligands.
To use this node in KNIME, install Schrödinger Extensions for KNIME from the following update site:
You don't know what to do with this link? Read our NodePit Product and Node Installation Guide that explains you in detail how to install nodes to your KNIME Analytics Platform.
You want to see the source code for this node? Click the following button and we’ll use our super-powers to find it for you.
Do you have feedback, questions, comments about NodePit, want to support this platform, or want your own nodes or workflows listed here as well? Do you think, the search results could be improved or something is missing? Then please get in touch! Alternatively, you can send us an email to email@example.com, follow @NodePit on Twitter, or chat on Gitter!
Please note that this is only about NodePit. We do not provide general support for KNIME — please use the KNIME forums instead.