Webinar: Robust Molecular Simulations Enabled by Cryo-EM and X-ray All-Atom, Density-driven Structure Preparation and QM/MM Real-space Refinement

Whether you’re solving for greater structural integrity or looking to streamline your simulation pipeline, this webinar offers tools and insight to move your work forward—accurately, efficiently, and with confidence.

Unlocking Accuracy in Drug Discovery: Join QuantumBio’s Upcoming Webinar on Advanced Structure Refinement

Structural biologists, computational chemists, and medicinal chemists know that structural accuracy isn’t just a goal—it’s the foundation of effective drug discovery. Yet, Cryo-EM and X-ray crystallography structures alone can leave gaps that limit predictive insight.

On Tuesday, July 1, 2025, from 1:00–2:00 PM EDT, join Lance Westerhoff, PhD, CEO QuantumBio, for a live, online webinar: “Robust Molecular Simulations Enabled by Cryo-EM and X-ray All-Atom, Density-driven Structure Preparation and QM/MM Real-space Refinement“.

In this one-hour session, Dr. Westerhoff will introduce attendees to DivCon Discovery Suite—QuantumBio’s powerful software platform that brings together quantum mechanics, molecular mechanics (QM/MM), and real-space refinement into a single, automated solution for density-driven macromolecular structure preparation.

Whether you’re addressing missing amino acid rotamers and loops, fine-tuning hydrogen bonding networks, or resolving optimal ligand interactions, DivCon empowers you to go beyond conventional tools to produce chemically accurate, simulation-ready structures. You’ll see how this technology not only improves real-space refinement (including XYZ coordinates and B-factors), but also boosts the predictive power of your molecular modeling and simulation workflows.

Key Takeaways:

  1. Comprehensive QM/MM Real-Space Refinement: Generate high-fidelity PDB, mmCIF, and simulation-ready structures with updated electron density maps.
  2. Built-In Symmetry Awareness: Achieve greater structural precision by optimizing hydrogen networks and rotamer states in the context of symmetry mates.
  3. Automated Model Completion: Resolve missing atoms, rotamers, loops, and ambiguous protonation states using built-in pKa prediction and Z-score difference density (ZDD)-based selection.
  4. Enhanced Binding Mode Accuracy with XModeScore: Confidently select ligand protomers, tautomers, rotamers, and stereoisomers for deeper mechanistic insight.
  5. Seamless Integration: Output structures compatible with MD simulations, visualization tools, and refinement platforms like PHENIX and BUSTER.

Who Should Attend:

  • Structural Biologists
  • Computational & Medicinal Chemists
  • Molecular Modelers
  • Drug Discovery Professionals

Don’t miss this opportunity to explore how the DivCon Discovery Suite is accelerating research from structure to simulation—and reshaping how we understand molecular interactions.

Reserve your spot today.

Webinar Registration

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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 high 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.