International School for Advanced Studies (SISSA-ISAS) and DEMOCRITOS, Trieste, Italy.
Curr Opin Struct Biol. 2010 Apr;20(2):148-54. doi: 10.1016/j.sbi.2010.01.011. Epub 2010 Feb 18.
Metadynamics calculations allow investigating structure, plasticity, and energetics in a variety of biological processes spanning from molecular docking to protein folding. Recent theoretical developments have led to applications to increasingly complex systems and processes stepping up the biological relevance of the problem solved. Here, after summarizing recent technical advances and applications, we give a perspective of the method as a tool for enzymology and for the prediction of NMR and other spectroscopic data.
元动力学计算允许研究跨越从分子对接到蛋白质折叠的各种生物过程中的结构、塑性和能量学。最近的理论发展导致了对越来越复杂的系统和过程的应用，提高了所解决问题的生物学相关性。在这里，在总结了最近的技术进展和应用之后，我们将元动力学方法作为酶学以及预测 NMR 和其他光谱数据的工具进行了展望。
