Molecular Dynamics Simulation Service
Molecular dynamics (MD) is a computer simulation method for analyzing the physical movements of atoms and molecules. CD ComputaBio can simulate thousands or even millions of atoms and molecules, which are often used to simulate particles in liquids, ensembles of solids, and vapors, and can also use different force fields and boundary conditions to simulate all atoms, polymers, biological, metallic, granular and coarsening systems.
Introduction to Molecular Dynamics (MD) Simulation
MD simulations predict how every atom in a protein or other molecular system will move over time based on a general physics model governing interatomic interactions. These simulations can capture various important biomolecular processes, including conformational changes, ligand binding, and protein folding, revealing the positions of all atoms at femtosecond temporal resolution. Importantly, such simulations can also predict how biomolecules will respond at an atomic level to perturbations such as mutations, phosphorylation, protonation, or the addition or removal of ligands.
Fig 1. Molecular dynamics simulation process. (Zhou C, et al.,2023)
Applications of MD Simulation
Molecular Conformation Studies
MD simulations help simulate conformational changes of proteins, peptides, antibodies, nucleic acid molecules, etc., increase the sampling space, and thus understand their biological functions.
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Molecular Interactions Studies
MD simulations can model the interactions between drug molecules and their target proteins, helping to identify key binding sites, binding poses and mechanisms.
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Molecular Properties Studies
MD simulations are used to study the mechanical properties, thermal stability, and phase behavior of polymers at the molecular level.
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Our Services
CD ComputaBio specializes in providing MD simulation services at different time scales, including interactive molecular dynamics simulation, to meet the various needs of researchers in academia and industry. Our team of experts combines AI technology with computational biology and chemistry knowledge to provide the most accurate simulation results to drive your research projects forward.
By Molecular Types
- Enzyme Molecular Dynamics Simulation
- Nucleic Acids Molecular Dynamics Simulation
- Small Molecules Molecular Dynamics Simulation
By Methods Types
By Analysis Types
CD ComputaBio provides macromolecule-macromolecule interaction analysis and macromolecule-small molecule interaction analysis services. To meet customer needs, CD ComputaBio also provides diversified analysis results, which can be customized according to needs, such as hydrogen bond interaction analysis and hydrophobic interaction analysis services.
- Protein-DNA/RNA Interaction Modeling
- Protein-Small Molecule Interaction Modeling
- More
Our Advantages
Rigorous Simulation Data Quality Assurance
Whether you are running short or long simulations, data simulation quality is a top priority at CD ComputaBio.
Customizable Solutions
We recognize that every simulation system is different, so we offer solutions tailored to your project needs. Our services range from system setup to trajectory analysis and can be adapted to a variety of requirements.
Team of Experts
Our dedicated team of computational biologists, chemists, and structural biologists have deep expertise in molecular dynamics simulations.
Molecular dynamics is applied in many scientific fields. For example, MD simulations can be used for pharmacophore development and drug design. To simulate molecules in solvent, CD ComputaBio is committed to providing professional MD explicit solvent and implicit solvent simulations. If you are interested in our services or have any questions, please feel free to contact us.
Reference:
- Zhou C, Li J, Wang S, et al. Development of molecular dynamics and research progress in the study of slag[J]. Materials, 2023, 16(15): 5373.
* For Research Use Only.
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