Molecular Dynamics (MD) is one of the most commonly used methods in molecular simulation. Based on molecular force fields, this method is able to dynamically describe the motion of molecules and subsequently the dynamic processes of life. Molecular dynamics simulations can help you understand the motion and biological functions of biological macromolecules and protein-small molecule interactions at the molecular level.
Molecular dynamics (MD) simulation (Lazim et al., 2020)
Molecular dynamics has a wide range of applications in the life sciences, such as the mechanistic study of protein folding, the mechanistic study of enzyme-catalyzed reactions, the study of the motion of functionally relevant proteins, and the study of large scale conformational changes of biological macromolecules. Currently, molecular dynamics methods have been successfully applied to the modeling of low-energy conformations of macromolecular systems, X-ray crystal diffraction, and the processing of NMR experimental results. This technique can be seamlessly integrated with molecular simulation methods such as molecular docking and pharmacophore.
Creative Proteomics offers molecular dynamics simulation services. We can provide you with services including but not limited to:
A. Structural preparation: structural treatment of biological macromolecules and small molecules as well as coenzymes, solvent molecules, etc.
B. Kinetic simulations: energy optimization, heating, equilibrium phase and production phase
C. Analytical trajectories: RMSD/RMSF, hydrogen bonding analysis, cluster analysis, PCA, binding free energy calculations
Creative Proteomics has considerable practical experience and core technologies in molecular docking research, providing efficient and high-quality technical services to a wide range of researchers. If you have questions or other needs, please contact us.