QuValent FAQ
What types of covalent inhibitors are supported?
QuValent has tools for both reversible and irreversible covalent ligands
What ligand tools are provided in QuValent?
- An automated tool for identifying the transition state and evaluating the reactant-TS-product reaction barriers
- A modified version of QUELO that works with covalently bound ligands
- QUELO can also be used to calculate the standard free energy of binding (Ki) for the unreacted substrate.
What information will QuValent give me about my covalent reaction?
In addition to the reaction barrier, QuValent-Reaction finds the transition state and reaction pathway - giving you a full picture of your covalent reaction mechanism. These can all be viewed and downloaded at the end of the calculation.
Are reaction barriers calculated in the protein environment?
Yes, QuValent-Reaction uses a sophisticated algorithm of structure relaxation and refinement to find the full reaction pathway in the protein environment. Our state-of-the-art quantum mechanics engine performs all the calculations on a full protein model in a fraction of a day.
I would like to determine the reaction barrier for my covalent reaction, but I don’t know the mechanism, is that a problem?
No. QuValent-Reaction automatically checks your input ligands and target receptor against a library of reaction mechanisms and displays the ones that will work and the ligands that match it.
I am using a novel warhead and/or nucleophile, can QuValent work with this?
Yes. For some novel interactions, it may be necessary to create a new template that defines the overall reaction before the automated tools can be used. When necessary, QSimulate will work with you to generate the required template(s).
Does QuValent work with nucleic acids?
Yes. QuValent can be applied to both protein and nucleic acid receptor systems.