Force Fields for Structure Refinement and Computational Drug Design

在原子水平上对分子系统进行建模的能力，如用于蛋白质结构优化或计算药物设计，严重依赖于表示原子间相互作用的准确性。高度优化和有效的相互作用参数可用于常见的生物分子，如氨基酸、糖和脂类，但不适用于辅助因子、底物和潜在的药物分子，或其他感兴趣的分子，如聚合物和树枝状大分子。该项目的目的是开发和验证复杂有机分子的几何参数和相互作用参数(力场)，并使用这些参数来促进生物分子结构的优化和计算药物设计。

The ability to model molecular systems at an atomic level, as used in protein structure refinement or computational drug design, is critically dependent on the accuracy with which inter-atomic interactions are represented. Highly optimised and well-validated interaction parameters are available for common biomolecules, such as amino acids, sugars and lipids, but not for co-factors, substrates and potential drug molecules, or other molecules of interest such as polymers and dendrimers. The aim of this project is to develop and validate geometric and interaction parameters (force fields) for complex organic molecules and use these to facilitate bio-molecular structure refinement and computational drug design.