Computer aided molecular design with applications to human health and disease

化学科学发展的核心是在分子水平上对过程和材料的基本理解，随着计算能力和算法的快速发展，计算化学已成为探索该细节水平的可行且通常是必不可少的工具。 计算化学是指应用计算机来解决化学问题的重要性。 在许多情况下，通过传统的实验技术无法获得关于反应中化学物质的重要信息，因此基于计算机的模型仍然是调查的唯一选择。

At the heart of developments in the chemical sciences is a fundamental understanding of processes and materials at a molecular level, and with rapid advances in computational power and algorithms, computational chemistry has become a viable and often essential tool to probe that level of detail. Computational chemistry relates to the application of computers to the solution of problems of chemical significance. In many instances important information about chemical species in a reaction is inaccessible via traditional experimental techniques and thus computer-based models remain as the only option for investigation.