Enhanced force fields for computational drug design and materials research.

该项目旨在改进原子相互作用函数，用于计算在不同环境中改变净电荷或结构的分子的结构，动力学和热力学性质。预测与治疗靶点结合的分子的质子化和互变异构状态的稳定性是计算药物设计中的一个主要挑战。它是识别治疗活性化学物质以及了解药物转运和脱靶效应的关键。这项工作将扩大全球13，000多名研究人员使用的建模软件的实用性。此外，改进的相互作用函数也将有助于在原子水平上理解各种其他材料。

This project aims to improve the atomic interaction functions used to calculate the structural, dynamic and thermodynamic properties of molecules that alter net charge or structure in different environments. Predicting the stability of alternative protonation and tautomeric states for molecules bound to therapeutic targets is a major challenge in computational drug design. It is key to identifying the therapeutically active chemical species as well as understanding drug transport and off-target effects. The work will expand the utility of modelling software used by over 13,000 researchers worldwide. In addition, the improved interaction functions will also help in the understanding of a wide range of other materials at an atomic level.