Biominerals are crucial materials that play a vital role in many forms of life. Understanding the various steps through which ions in aqueous environment associate to form increasingly structured particles that eventually transform into the final crystalline or amorphous poly(a)morph in the presence of biologically active molecules is therefore of great significance. In this context, computer modeling is now able to provide an accurate atomistic picture of the dynamics and thermodynamics of possible association events in solution, as well as to make predictions as to particle stability and possible alternative nucleation pathways, as a complement to experiment. This review provides a general overview of the most significant computational methods and of their achievements in this field, with a focus on calcium carbonate as the most abundant biomineral. Expected final online publication date for the Annual Review of Materials Research Volume 48 is July 1, 2018. Please see http://www.annualreviews.org/page/j...

中文翻译：

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生物矿物结晶的模拟

生物矿物是至关重要的材料，在许多生命形式中都发挥着至关重要的作用。因此，了解水环境中的离子结合形成越来越结构化的粒子的各个步骤，这些粒子最终在生物活性分子的存在下转化为最终的结晶或无定形多 (a) 晶型，因此具有重要意义。在这种情况下，计算机建模现在能够提供溶液中可能关联事件的动力学和热力学的准确原子图，并预测粒子稳定性和可能的​​替代成核途径，作为实验的补充。这篇综述概述了最重要的计算方法及其在该领域的成就，重点关注碳酸钙作为最丰富的生物矿物。《材料研究年度评论》第 48 卷的预计最终在线出版日期为 2018 年 7 月 1 日。请参阅 http://www.annualreviews.org/page/j...