Progress toward computational modeling of actinides in biological systems

In this paper, methods in computational chemistry are reviewed, which are aimed at the accurate prediction of the coordination behaviour of radionuclides, specifically to actinides in aqueous and biological media. Methods are discussed from a 'bottom-up' perspective, beginning with an overview of computationally extensive ab initio methods, and leading up to higher level modeling, where parameterization strategies for the treatment of metal ion interactions at the force-field level are described. Applications of these methods are also reviewed, such as in the descriptions of small actinide molecules and their coordination environments, and progress toward reproducing experimental results for actinide-protein binding. Throughout the review, relevant examples of computational studies of actinides and their interactions with biological materials are described. These demonstrate the capabilities and limitations of these computational methods that should be considered when planning future computational investigations into actinide - biological material interactions. (author)