Leiden Institute of Chemistry, Leiden University, P.O. Box 9502, 2300 RA Leiden, The Netherlands.
Photosynth Res. 2009 Nov-Dec;102(2-3):437-41. doi: 10.1007/s11120-009-9476-5.
Theory and molecular modeling play an increasingly important role in complementing the experimental findings and supporting the interpretation of the data. Owing to the increase in computational power combined with the development of more efficient methods, computer simulations and modeling have emerged as primary ingredients of modern scientific inquiry. Here, we introduce the methods that in our view bring the largest promises in photosynthesis research, indicate how they have already contributed, and can in the near future assume a significant role in this field. Particular emphasis is given to density functional theory and its combination with molecular dynamics simulations. We point out the need for a multi-scale approach in facing the challenging task of describing processes which cover several orders of magnitude both in the time scale and in the size of the systems of interest.
理论和分子建模在补充实验发现和支持数据解释方面发挥着越来越重要的作用。由于计算能力的提高以及更有效的方法的发展，计算机模拟和建模已经成为现代科学研究的主要组成部分。在这里，我们介绍了在我们看来为光合作用研究带来最大前景的方法，指出了它们已经做出的贡献，并指出它们在该领域中可能在不久的将来发挥重要作用。特别强调了密度泛函理论及其与分子动力学模拟的结合。我们指出，需要采用多尺度方法来应对描述跨越时间尺度和感兴趣系统大小几个数量级的过程的挑战性任务。
