Interactions Analysis

CD ComputaBio offers a wide range of services in molecular dynamics-based interaction analysis, using state-of-the-art computational methods to reveal the complex behavior and interactions of biomolecular systems. With our expertise in this field, we are committed to providing accurate and reliable analysis services to researchers and institutions engaged in drug discovery, protein engineering, and other life science applications. By harnessing the power of molecular dynamics simulations, we provide invaluable insights that help understand molecular interactions and guide the development of therapeutic regimens.

Our Services

Figure 1. Hydrogen Bond Analysis Service.

Figure 2. Binding Free Energy (MMGBSA) Analysis Service.

Figure 3. Binding Mode Analysis Services.

Hydrogen Bond Analysis Service

CD ComputaBio conducts systematic hydrogen bond analysis using MD simulations to identify and characterize these interactions. By analyzing the dynamics and strength of hydrogen bonds, we gain insights into the stability and specificity of ligand-protein interactions.

Binding Free Energy (MMGBSA) Analysis Service

CD ComputaBio utilizes advanced molecular mechanics/generalized Born surface area (MMGBSA) calculations to estimate the binding free energy between ligands and target proteins. This analysis identifies key contributing factors to the binding affinity and guides the optimization of lead compounds.

Binding Mode Analysis Service

CD ComputaBio employs molecular dynamics simulations to explore the binding modes of ligands with target proteins or other macromolecules. By simulating the dynamics of the ligand-protein complex, we can identify the most favorable binding conformation, understand the key interactions.

Delivery of Results

CD ComputaBio prioritizes the prompt delivery of accurate and insightful results to our clients. Upon completion of the molecular dynamics-based interaction analysis, we provide comprehensive reports that include detailed analysis, graphical representations, and interpretation of the findings. Our team ensures clear and concise communication to facilitate the understanding and utilization of the results for further research and decision-making.

Workflow of Our Services

Figure 4. Workflow.

CD ComputaBio specializes in providing molecular dynamics-based interaction analysis services to facilitate drug discovery, protein engineering, and life science research. With a comprehensive range of services, including binding mode analysis, binding free energy analysis and hydrogen bond analysis. Contact our team of experts to discuss how our services can contribute to your research goals and accelerate the development of innovative solutions in the life sciences.


  1. Dong L, et al. Prediction of binding free energy of Protein–Ligand complexes with a hybrid molecular Mechanics/Generalized born surface area and machine learning method. ACS omega, 2021, 6(48): 32938-32947.
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