In some of the more complex molecular simulation scenarios, or where compromise modeling is necessary, it is often difficult to directly logically match simulation results to experimental data. At this point, we need to correct these deviations through simple or in-depth mathematical modeling to ensure that the simulation results logically correspond to the experimental parameters to the greatest extent possible. Our team has experts in mathematics and physics who will apply their expertise and innovative thinking to solve these problems for you. By combining accurate molecular simulation with corresponding mathematical model formulas, we can ensure the scientificity and credibility of simulation results, making them closer to experimental observations.

We use mathematical modeling method and molecular simulation to model and solve the diffusion process of drug molecules in crystals, and successfully calculate the key parameters such as diffusion coefficient. In this process, we pay special attention to the estimation of the deviation of theoretical predictions, and use high-performance computing resources to achieve this goal. By accurately calculating and taking into account deviations from predicted values, we ensure the stability and reliability of the final results. This approach not only improves the accuracy of the results, but also provides more reliable data support for our partners.