Coarse-grained Dynamics Simulations

Coarse-grained molecular dynamics simulation (CGMD) is a computational simulation method used in the fields of biology, chemistry, and materials. It can significantly reduce the computational load by simplifying large, complex molecular systems into a small number of geometrically large "coarse particles". These simulation models are highly accurate and reproducible and can greatly improve the understanding and prediction of molecular structure and physical properties. With our expertise in the field, CD ComputaBio offers a wide range of CGMD services tailored to meet your research needs.

Our Algorithm

Figure 1. CGMD services.

Particle Coarse-Graining Algorithms: A particle coarse-graining algorithm is a computational technique used in statistical physics to simplify complex systems by averaging out microscopic details and representing the system at a coarser level of resolution.

Force Coarse-Graining Algorithms: Force coarse-graining is a technique in computer science that involves breaking a large system into smaller, more manageable pieces called coarse grains. This is done by artificially eliminating irrelevant or unimportant details to the task at hand. It can improve the performance of algorithms because it reduces the amount of data.

Implementation of Coarse-Grained Simulations

Force Field Development

A force field is a computational method for estimating the forces between atoms within a molecule and between molecules. We can develop the force field according to the customer's requirements.

Mapping Schemes

We utilize efficient mapping schemes to translate atomistic structures to coarse-grained representations. These mappings preserve the essential features of the system while reducing the computational complexity.

System-Specific Parameterization

Each system requires characteristic parameter settings. Our system-specific parameterization refers to the configuration of specific parameters to optimize the performance and functionality of a particular system.

Algorithm Selection

We can select a specific algorithm for you depending on the system. Our specialists have extensive experience in this field. Our selection of algorithms helps chemists accurately predict molecular structures and optimize molecular conformations.

Our Services

At CD ComputaBio, we offer a comprehensive range of CGMD services tailored to meet your specific research goals.

Service Options

Figure 2. Coarse-grained simulations of biomolecular systems and materials.

  • Simulation of self-assembly of lipid molecules
  • Simulation of lipid bilayer-protein interactions
  • Simulation of membrane protein stacking on lipid bilayer
  • Simulation of residue coarse-graining
  • Shape-based coarse-graining simulation

Alternative Systems

We specialize in coarse-grained simulations of biomolecular systems and materials, including:

Figure 3. Particle coarse-graining algorithms.

  • Proteins and peptide systems
  • Nucleic Acids (DNA/RNA) systems
  • Lipid Bilayers and Membranes systems
  • Polymers and Self-Assembly systems
  • Nanoparticles and Mesoscale Materials 
  • Membrane protein accumulation on lipid bilayer.
  • Membrane protein accumulation on lipid bilayer.

Workflow of Our Service

Figure 4. Workflow of our CGMD services.

CD ComputaBio provides corresponding coarse-grained dynamic simulations. Our molecular dynamics simulations provide an accurate approximation of the behavior of real molecules, even in fields as diverse as materials science.

Our team of experts can provide simulation times of up to a millisecond for the system of your choice, so you don't have to worry about technical issues. We can also analyze these results for you. Our team have been working in this field for more than a decade and has published its findings in top scientific journals.

Emergent Property Studies: By capturing the interactions at a higher level of abstraction, coarse-grained simulations enable the study of emergent properties in complex systems, aiding the understanding of self-assembly processes and cooperative phenomena.

At CD ComputaBio, we combine our domain expertise with cutting-edge simulation techniques to deliver accurate and reliable coarse-grained dynamics simulations. Contact us today to discuss your research needs and discover how our services can boost your scientific exploration.


  1. Bradley R, Radhakrishnan R. Coarse-grained models for protein-cell membrane interactions. Polymers, 2013, 5(3): 890-936.
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