Enzyme Modeling Service

Fig 1:QM/MM Modeling Aided Enzyme Engineering in Natural Products Biosynthesis

Enzymes are nature's catalysts, facilitating countless essential biochemical reactions. Understanding their structure, function, and reactivity is pivotal for a broad array of industrial processes and the development of novel therapeutics. Harnessing computational tools and AI, we empower our clients to unravel the complexities of enzymes, predict their behavior, and engineer superior variants with enhanced properties. At CD ComputaBio, our cutting-edge services integrate advanced computational techniques with artificial intelligence to revolutionize the way enzymes are understood, designed, and optimized. With a commitment to accuracy, efficiency, and innovation, we provide tailored solutions for diverse industries including pharmaceuticals, biofuels, agriculture, and beyond.

Our Services

At CD ComputaBio, we recognize the pivotal role that enzyme modeling plays in propelling scientific advancements and industrial applications. Our multidisciplinary team combines expertise in bioinformatics, computational chemistry, and AI to offer a comprehensive suite of services.

Enzyme Structure Prediction Using AI-driven algorithms and molecular modeling techniques, we predict and refine the 3D structures of enzymes. This allows for a deeper understanding of enzyme properties, guiding experimental designs and structure-activity relationship studies.
Enzyme Function and Mechanism Analysis By leveraging advanced simulation methods and AI platforms, we investigate enzyme function and catalytic mechanisms. Our analyses shed light on substrate binding, catalytic residues, and reaction pathways, facilitating the rational design of more efficient enzymes.
Enzyme Engineering and Design Employing machine learning and computational algorithms, we guide the engineering and optimization of enzymes for specific industrial or therapeutic purposes. From tailoring substrate specificity to enhancing catalytic efficiency, our services drive the development of bespoke enzyme variants.
Virtual Screening and Inhibitor Design Utilizing AI-enabled virtual screening, we identify potential enzyme inhibitors and design novel small molecules with therapeutic potential. This aids in drug discovery and the development of enzyme-specific inhibitors for various applications.
Kinetic and Thermodynamic Analysis We employ computational techniques to predict enzyme kinetics, substrate preferences, and thermodynamic properties. These insights provide valuable guidance for experimental design and optimization of enzymatic processes.

Our Analysis Methods

Our services employ a diverse array of computational and AI-driven analysis methods, including:

Result Delivery

At CD ComputaBio, we are committed to delivering actionable insights and tangible results to our clients. Our result delivery process includes:

Employing AI-aided enzyme modeling services at CD ComputaBio opens new frontiers in enzyme research and development, driving innovation and accelerating progress across various industries. If you are interested in our services or have any questions, please feel free to contact us.


  • Zhang F, Zeng T, Wu R. QM/MM Modeling Aided Enzyme Engineering in Natural Products Biosynthesis[J]. Journal of Chemical Information and Modeling, 2023, 63(16): 5018-5034.


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