In pursuit of an accurate spatial and temporal model of biomolecules at the atomistic level: a perspective on computer simulation.
In pursuit of an accurate spatial and temporal model of biomolecules at the atomistic level: a perspective on computer simulation.
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DOI：
10.1107/s1399004714026777
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发表时间：
2015-01-01
期刊：
影响因子：
--
通讯作者：
Richardson RA
中科院分区：
文献类型：
--
作者：
Gray A;Harlen OG;Harris SA;Khalid S;Leung YM;Lonsdale R;Mulholland AJ;Pearson AR;Read DJ;Richardson RA
目前的计算技术可用于生物分子模拟的描述，并参考实验生物物理方法，他们补充的成功和局限性。尽管在量子力学，原子和粗粒度水平上模拟生物分子的计算技术取得了巨大的进步，但实验界仍然普遍认为这些计算是高度专业的，通常不适用于理论界以外的研究人员。在这篇文章中，生物分子模拟的成功和局限性和进一步的发展，可能在不久的将来进行了讨论。还提供了一个简要的概述，通常用于探测生物分子的结构和动力学的实验生物物理方法，可以从每个获得的信息的准确性进行比较，从建模。它的结论是一个准确的空间和时间模型的生物大分子的进展需要所有这些生物物理技术的结合，实验和计算。
The current computational techniques available for biomolecular simulation are described, and the successes and limitations of each with reference to the experimental biophysical methods that they complement are presented. Despite huge advances in the computational techniques available for simulating biomolecules at the quantum-mechanical, atomistic and coarse-grained levels, there is still a widespread perception amongst the experimental community that these calculations are highly specialist and are not generally applicable by researchers outside the theoretical community. In this article, the successes and limitations of biomolecular simulation and the further developments that are likely in the near future are discussed. A brief overview is also provided of the experimental biophysical methods that are commonly used to probe biomolecular structure and dynamics, and the accuracy of the information that can be obtained from each is compared with that from modelling. It is concluded that progress towards an accurate spatial and temporal model of biomacromolecules requires a combination of all of these biophysical techniques, both experimental and computational.