QM/MM Calculation Service
Combining quantum mechanics (QM) with molecular mechanics (MM), QM/MM calculations provide a powerful approach for studying chemical reactions, enzymatic mechanisms, and material properties with high accuracy and computational efficiency. CD ComputaBio offers specialized QM/MM calculation services to support research in drug discovery, material science, and biocatalysis.
Introduction to QM/MM Calculation
QM/MM is a hybrid computational method that partitions a system into two regions: a small, chemically active region treated with quantum mechanics (QM) for electronic structure accuracy, and a larger environment modeled with molecular mechanics (MM) for computational efficiency. This approach is widely used in studying enzyme catalysis, reaction mechanisms, and solvent effects where a full QM treatment would be computationally prohibitive.
Figure 1. QM/MM Calculation. (Tripathi A, et al., 2022)
Tools for QM/MM Calculation
Leading software packages are employed for QM/MM simulations, including:
- Gaussian/ORCA (QM) with AMBER/CHARMM (MM)
- CP2K (DFT-based QM/MM)
- Q-Chem / NWChem (QM) with NAMD/GROMACS (MM)
- TeraChem (GPU-accelerated QM/MM)
Custom scripts and workflow automation ensure seamless integration between QM and MM calculations.
Our Services
CD ComputaBio offers specialized QM/MM calculation services tailored to meet the needs of researchers in various scientific domains, including biochemistry, materials science, and drug discovery.
By Workflow
System Preparation
Define QM/MM partitioning, optimize structures, and assign force fields.
QM Method Selection
Choose DFT, semi-empirical, or ab initio methods based on accuracy needs.
MM Environment Setup
Solvate the system, apply periodic boundary conditions, and equilibrate.
Simulation & Analysis
Run QM/MM dynamics, analyze reaction pathways, and compute free energies.
Validation & Reporting
Compare with experimental data and provide detailed insights.
By Types
In a molecular system, QM/MM will study the key areas, such as the active site of an enzyme, using QM methods to obtain detailed electronic structure and chemical reaction information, while the rest of the system is modeled using MM methods, which greatly reduces the computational cost. We offer you the following services:
- Protein Folding QM/MM Calculation
- Materials QM/MM Calculation
- Enzyme-Catalyzed Reaction QM/MM Calculation
- Chemical Synthesis QM/MM Calculation
Applications of QM/MM Calculation
The QMMM calculation service offered by CD ComputaBio are applicable to a wide range of areas. Below are the key applications of these services:
- Thermodynamic Property Analysis
- Excited State Analysis
- Molecular Polarity Analysis
- Electron Distribution Analysis
- Electronic Property Analysis
- Chemical Shift Analysis
- Molecular Electrostatic Interaction Analysis
- Molecular Affinity Analysis
Our Advantages
- Customization: Tailor QM/MM calculations to meet the specific needs of each project, whether it's a small-scale drug design study or a large-scale material science project.
- High-Quality Results: Leverage advanced computational tools and experienced researchers to deliver accurate and reliable results.
- Fast Turnaround: Utilize high-performance computing resources to complete projects in a timely manner.
QM/MM calculations offer a balanced approach for modeling complex chemical and biological processes. CD ComputaBio provides end-to-end QM/MM services, from system setup to advanced analysis, enabling researchers to gain atomic-level insights with computational efficiency. By integrating cutting-edge tools and customized methodologies, high-quality results are delivered to accelerate scientific discovery. If you are interested in our services or have any questions, please feel free to contact us.
Reference:
- Tripathi A, Dutta Dubey K. Combined MD and QM/MM Calculations Reveal Allostery–Driven Promiscuity in Dipeptide Epimerases of Enolase Family. Chemistry–An Asian Journal, 2022, 17(16): e202200528.
* For Research Use Only.
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