Department of Chemistry, University of Cambridge, Lensfield Road, CB2 1EW Cambridge, United Kingdom.
J Chem Phys. 2012 Sep 7;137(9):094108. doi: 10.1063/1.4748100.
We present a general theory for predicting the interaction potentials between DNA-coated colloids, and more broadly, any particles that interact via valence-limited ligand-receptor binding. Our theory correctly incorporates the configurational and combinatorial entropic factors that play a key role in valence-limited interactions. By rigorously enforcing self-consistency, it achieves near-quantitative accuracy with respect to detailed Monte Carlo calculations. With suitable approximations and in particular geometries, our theory reduces to previous successful treatments, which are now united in a common and extensible framework. We expect our tools to be useful to other researchers investigating ligand-mediated interactions. A complete and well-documented Python implementation is freely available at http://github.com/patvarilly/DNACC.
我们提出了一个普遍的理论来预测 DNA 包覆胶体之间的相互作用势，更广泛地说，预测任何通过价态限制的配体-受体结合相互作用的粒子之间的相互作用势。我们的理论正确地纳入了在价态限制相互作用中起关键作用的构象和组合熵因素。通过严格地强制执行自洽性，它实现了与详细的蒙特卡罗计算相比接近定量的准确性。通过适当的近似，特别是在特定的几何形状下，我们的理论可以简化为之前成功的处理方法，这些方法现在统一在一个通用和可扩展的框架中。我们期望我们的工具对其他研究配体介导相互作用的研究人员有用。一个完整的、文档齐全的 Python 实现可以在 http://github.com/patvarilly/DNACC 上免费获得。
