Peptide Modeling Services


Peptide Modeling Services

Peptides play a crucial role in various biological processes and hold immense potential in drug discovery, personalized medicine, and therapeutic development. By harnessing the power of computational simulations and algorithms, we offer a comprehensive range of Peptide Modeling Services aimed at advancing scientific research and accelerating drug development processes. CD ComputaBio offers a range of peptide modeling services to assist researchers and pharmaceutical companies in drug discovery and development.

Introduction of Peptide Modeling Services

Peptide modeling is a powerful tool in drug discovery and development, allowing researchers to predict the structure and function of peptides before experimental validation. By simulating the behavior of peptides at the atomic level, scientists can gain valuable insights into their biological activities and potential therapeutic applications. Peptide modeling is particularly useful in designing novel peptide-based drugs, as well as optimizing the properties of existing peptides for improved efficacy and safety.

Fig 1. Peptide ModelingFigure 1. Peptide Modeling.( Ellis J M, et al.2023)

Our Service

Fig 2. Protein Structure Prediction

Peptide Molecular Dynamics Simulation

We perform molecular dynamics simulations to study the dynamic behavior of peptides in solution. This allows us to analyze the folding, stability, and interactions of peptides under different physiological conditions.

Fig 3. Peptide Folding Simulation Service

Peptide Folding Simulation Service

We use advanced algorithms and software to predict the 3D structure of peptides based on their amino acid sequence. This information can be used to design peptides with specific functions or to study the folding pathways of naturally occurring peptides.

Fig 4. Peptide Molecular Dynamics Analysis Service

Peptide Molecular Dynamics Analysis Service

We provide in-depth analysis of molecular dynamics simulations to elucidate the structural and dynamic properties of peptides. This includes calculating key parameters such as root mean square deviation (RMSD), root mean square fluctuation (RMSF), and hydrogen bonding patterns.

Fig 5. Cyclic Peptide Structure Prediction Services

Cyclic Peptide Structure Prediction Services

We specialize in predicting the structures of cyclic peptides, which are characterized by a closed loop of amino acids. Cyclic peptides have unique structural and functional properties that make them attractive candidates for drug development.

The Process of Peptide Modeling Services

Initial Consultation - We begin by understanding the specific requirements and objectives of our clients, tailoring our modeling approach to meet their unique needs.


Data Collection and Preparation - We gather relevant data, including peptide sequences, structures, and experimental parameters, preparing the input files for simulation and analysis.


Modeling and Simulation - Using advanced computational tools and software, we perform molecular dynamics simulations, and folding simulations based on the client's specifications.


Approach to Peptide Modeling Services

QSAR Modeling

We develop QSAR models to correlate the physicochemical properties of peptides with their biological activities, facilitating the design of peptides with desired therapeutic effects.

Peptide optimization

We employ structure-based design strategies to modify and optimize existing peptide sequences for enhanced bioactivity, stability, and delivery properties.


We utilize pharmacophore modeling techniques to identify key molecular features that are essential for the binding and activity of peptides.

Advantages of Our Services

Expertise and Experience

Our team comprises skilled computational biologists and chemists with extensive experience in peptide modeling and drug discovery, ensuring the highest quality of service delivery.

Cutting-Edge Technology

We leverage state-of-the-art software and algorithms to conduct simulations, analyses, and predictions, staying at the forefront of technological advancements in the field.

Customized Solutions

We tailor our modeling approaches to meet the specific needs and objectives of each client, providing personalized and flexible peptide modeling services.

Peptide modeling is a valuable tool in drug discovery and development, providing researchers with insights into the structure, dynamics, and interactions of peptides. At CD ComputaBio, we offer a range of peptide modeling services to support our clients in their research endeavors. Our team of experts is dedicated to delivering accurate and reliable results that can guide the design and optimization of peptide-based therapeutics. Contact us today to learn more about our peptide modeling services and how we can assist you in your drug discovery projects.


  1. Ellis J M, Buller A R. Peptides hit the catalysis walk. Nature Chemical Biology, 2023, 19(4): 395-396.
  2. Vanhee P, van der Sloot A M, Verschueren E, et al. Computational design of peptide ligands. Trends in biotechnology, 2011, 29(5): 231-239.
  3. Cantarutti C, Vargas M C, Foumthuim C J D, et al. Insights on peptide topology in the computational design of protein ligands: the example of lysozyme binding peptides. Physical Chemistry Chemical Physics, 2021, 23(40): 23158-23172.
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