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.

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.

• 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

• 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.

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.