Accurately and quickly simulate molecular interactions with a reliable force field
QuantumBio makes QM/MM easy so you can obtain better structures, gain a clear understanding of protein-ligand interactions, and, ultimately, enhance drug design.
Our two layer, QM/MM (ONIOM) scheme is implemented within our DivCon Discovery Suite and can maximize the success of your CADD and SBDD workflows.
BOOST PRODUCTIVITY WITH SOPHISTICATED CALCULATIONS
Easy to set up. Automated. Expanded capabilities.
First honed for the crystallography and refinement space—and therefore tuned and optimized for stability, convergence, ease of use, and performance—QuantumBio’s fully automated QM/MM (ONIOM) implementation let’s you:
- Run complex calculations and get results you need in a reasonable timeframe—we’ve enabled automatic formal charge determination (QM regions), atom type determination (MM regions), and easy QM-region inclusion/exclusion based on chosen ligands, cofactors or residues.
- Easily define multiple QM regions (e.g. multiple active sites, multiple metal centers, multiple residues, and so on) based on simple selection.
- More accurately and comprehensively characterize your molecule without worrying about link atoms or complicated and error prone atom lists.
With software built from the ground up for parallelism and linear scaling QM, you can treat larger active sites with many more amino acids including, metals, exotic chemistries, ligands, and drug candidates at a time —we support 70 elements!CONTACT US
COUPLE QM/MM WITH OUR CADD AND SBDD TOOLS
DESIGN BETTER DRUG DISCOVERY CAMPAIGNS
Couple QM/MM with our structural biology tools to generate more accurate structures
With the DivCon QM/MM implementation, you can avoid structural errors associated with conventional methods that are difficult to detect. Conventional crystallographic refinement misses key protein-ligand intermolecular (and intramolecular) interactions—electrostatics, polarization, charge transfer, and even van der Waals and hydrogen binding—resulting in significant structural errors that can derail your drug discovery campaign.
To save time and cut costs, you need tools that can generate an accurate interaction profile. With QuantumBio’s DivCon QM/MM implementation, you get a true understanding of the interactions—creating an opportunity to make more informed decisions and, ultimately, more promising drug candidates.EXPLORE