Project Overview
Molecular dynamics (Molecular Dynamics, MD) here refers to the simulation method based on Newtonian mechanics. Different from the first-principles method based on quantum mechanics, MD simulation is realized by constructing the force field and solving the energy function, thus ignoring the deeper consideration of electronic details in the simulation. A significant advantage of this method is that it can handle systems on a larger scale than the first-principles method under the same hardware conditions. Through the MD simulation, the researchers can obtain the atomic trajectory of the system and observe the micro-dynamics at the atomic level. This dynamic simulation enables us to understand the motion and function of biological macromolecules, the interaction mechanism between proteins and small molecules, and the molecular self-assembly process of nanomaterials at the molecular level. As an important supplement to experimental methods, molecular dynamics simulation has been widely used in many fields, such as physics, chemistry, biomedicine, material science and so on.
Core advantage
We have the ability to customize the most suitable force field for a variety of complex systems, thus achieving high-precision molecular simulation. For ultra-large-scale molecular systems, we use a variety of methods, including but not limited to the use of finite element methods to establish molecular models to ensure the accuracy and reliability of the model.
With rich experience in mathematical modeling, our team can ensure that the simulated parameters are logically highly consistent with the experimental parameters. This ensures that the calculated results are in agreement with the experimental values as high as possible within an acceptable range of error.
We have powerful CPU and GPU computing resources to provide large-scale molecular simulations in a timely manner. We also use more mature statistical methods and advanced artificial intelligence technology to improve the accuracy and repeatability of data, especially in combination with free energy calculation. In addition, our skillful use of various drawing software can ensure that the results of large-scale molecular simulations are accurate and vivid.
Classic case
Our molecular dynamics research technology can help customers better understand molecular behavior, improve material properties, accelerate drug research and development and optimize the design of biomolecules, thus achieving breakthroughs in scientific research and industry.
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