Dynamic modelling of biomolecular systems: Going beyond classical empirical force fields.

在原子水平上对生物分子系统的结构和功能进行精确建模的能力在制药和生物技术工业中至关重要。通过开发处理弥散项和过渡金属的新方法，我们的目标是提高我们对关键生物分子系统的理解，例如新型抗癌金属配合物如何与DNA相互作用并阻止转录，以及各种过渡金属如铜(II)和锌(II)稳定阿尔茨海默病相关多肽的构象的作用。此外，通过极大地扩大可以有效建模的系统的范围，这项工作将在学术研究和工业中产生广泛的好处。

The ability to accurately model the structural and functional aspects of biomolecular systems at an atomic level is of fundamental importance in the pharmaceutical and biotechnological industries. By developing new approaches for treating dispersion terms and transition metals we aim to improve our understanding of critical biomolecular systems such as how novel anti-cancer metal complexes interact with DNA and block transcription and the role various transition metals such as Cu(II) and Zn(II) stabilize the conformations of peptides involved in Alzheimer's disease. In addition by greatly expanding the range of systems that can be modeled efficiently the work will have widespread benefits in academic research as well as for industry.