Unlocking the Power of QuantumBio: A Call to Collaborate

At QuantumBio, we’re driven by the pursuit of innovation and pushing the boundaries of molecular modeling and computational chemistry. We are thrilled to extend a warm invitation to the structural biology and computational chemistry communities to join us in a groundbreaking initiative – the exploration and application of DivCon-based QM/MM X-ray/Cryo-EM refinement and XModeScore to structure determination and preparation, computer aided drug design (CADD), and medicinal chemistry.

Why Collaboration Matters

In the realm of molecular modeling and drug discovery, collaboration is the cornerstone of progress. We firmly believe in the power of community collaboration to drive advancements in the field. That’s why we’re reaching out to you, our valued clients and partners, to contribute to an upcoming tutorial/blog and potentially a communication/paper showcasing the practical applications of QM/MM refinement and XModeScore to structure-based drug design (SBDD) and fragment-based drug design (FBDD). Moreover, you are welcome to use the resulting complete, accurate structures for any purpose, including molecular dynamics (MD) and free energy calculations (e.g. MT, FEP, MM/GBSA, etcetera), protein:ligand and protein:protein docking/scoring studies, lead optimization, improved AI/ML prediction model training (e.g. OpenFold/AlphaFold), publication, and so on.

Your Opportunity to Shine

Do you have a published, third-party PDB structure or a set of structures relevant to your work? Or perhaps there’s one you’ve always wanted to delve deeper into but never had the chance? Well, now’s your moment to seize the opportunity. We want to hear from you!

The Royal Treatment

Selected examples will receive the “royal treatment” by our team with our comprehensive toolkit. Your chosen example(s) will be featured prominently on our website, using our new reporting template for refinement, protomer/tautomer/rotamer/stereoisomer determination, and QM and MM analysis. And, if you have projects requiring confidentiality, we offer tailored collaborations under a Non-Disclosure Agreement (NDA) and a Master Services Agreement (MSA). In such cases, rather than publicizing data and results online, you’ll receive the same high-quality treatment for your private structures or specific use cases. Learn more about our Structure Preparation and Refinement Service on our website.

Empowering Replication and Exploration

But it doesn’t stop there. We are committed to empowering replication and exploration. We will share step-by-step processes performed using our software, enabling users to replicate similar analyses on their own structure(s). The final structures (in PDB and MOL2 format) and MTZ files will be made readily available, accompanied by a detailed report for use in subsequent work.

Join Us in Shaping the Future

We are planning to showcase these examples on a quarterly basis, possibly more frequently, depending on the number of submissions we receive. You have the option to submit ideas anonymously or be recognized as a contributor – the choice is yours.

A Token of Appreciation

As a token of our appreciation for your contribution, if your suggestion is chosen, you will receive a $50 Amazon gift card!

Seize the Opportunity

Don’t let this exciting opportunity to collaborate and showcase your work pass you by. Contact us today to submit your ideas and ensure they are considered for this quarter.

Together, let’s unlock the secrets of molecular structure and pave the way for groundbreaking discoveries with QuantumBio.


QuantumBio offers a powerful suite of innovative software products purpose-built for life sciences on cutting-edge science that utilizes the highest levels of theory available to achieve peak accuracy, performance, and versatility. Through our science-first, customer-centric approach, we make precision quantum mechanical approaches more user-friendly, cost-effective and easily accessible. We help pharmaceutical, biotech, and academic scientists improve their understanding of biochemical structure and function while enhancing the drug discovery process