Self-Assembling Peptide Design Services

With the emergence of natural molecular structures such as biomaterials, peptide nanocarriers, and nanocages, their applications in the biomedical field are becoming increasingly extensive. CD ComputaBio keeps pace with the times and utilizes advanced computational biology technologies to provide professional computational design services for self-assembling peptides.

Introduction to Self-Assembling Peptides

Self-assembling peptides (SAPs) are a novel class of biomaterials in the biomedical field, capable of constructing diverse micro/nanostructures and mimicking biological functions. Through amino acid modification, they can be used in tissue regeneration, drug delivery, and other applications, improving drug release and stability while reducing side effects. Self-assembling peptides exhibit high biocompatibility and efficient targeting of molecular recognition sites, simultaneously loading both hydrophobic and hydrophilic drugs. Incorporating stimuli-responsive moieties enables precise drug release at disease sites, demonstrating significant application potential.

Fig. 1 The most common building blocks to obtain SAPs. (La Manna S, et al., 2021)

Computational Design of Self-Assembling Peptides

With the development of peptide self-assembling materials, the demand for exploring novel functional sequences has surged. Traditional experiments have become inadequate to comprehensively cover the vast sequence space. Computational methods, such as artificial intelligence-enhanced molecular dynamics simulations and de novo design, have effectively expanded the scope of sequence exploration. By meticulously controlling inter- and intramolecular interactions, a variety of supramolecular materials, including fibers, two-dimensional arrays, and nanocages, have been designed.

Fig. 2 The prediction of the self-assembled peptide hydrogels. (Zhou P, et al., 2022)

Our Services

CD ComputaBio offers professional computational design services for peptide self - assembly, leveraging cutting-edge technologies to drive innovation in biomaterials and nanotechnology. We specialize in providing comprehensive and customized solutions for peptide self-assembly design, empowering researchers and industries to explore novel functional peptide sequences and develop advanced molecular materials.

Methods for Self-Assembling Peptides Design

• Molecular Dynamics Simulation

Utilizing all-atom or coarse-grained models to simulate the dynamic process of peptide self-assembly, integrating quantum chemical methods to enhance simulation accuracy.

• De Novo Peptide Design

Conducting fine-grained design of peptide monomers, designing non-bonding interactions such as hydrogen bonds and salt bridge electrostatics to construct target supramolecular structures.

• Machine Learning

Breaking through traditional screening limitations, combining multiple technologies to expand sequence screening scope, and utilizing powerful computational resources to assist in de novo design of peptide self-assembly.

Ready to transform your peptide research with computational design? Contact CD ComputaBio today to discuss how our services can accelerate your discovery process and bring your innovative ideas to life.