据国外媒体报道，近期，在英国国家网格计算(computing grid)平台和美国TeraGrid系统的帮助下，伦敦大学学院(UCL)科学家有望揭示地球早期生命起源之谜。
长期以来科学家认为深海热液喷口可以孕育核糖核酸(RNA)和脱氧核糖核酸(DNA)有机生物分子，但他们却不清楚这些生物分子是如何幸存于热液喷口的高温高压环境中。伦敦大学学院计算科学中心彼得·科文伊教授和他的同事们使用世界上最先进的计算网格系统实现计算机模拟，进而探测DNA分子植入分层矿物后的结构性和稳定性。迄今为止，计算机模拟技术很少用于探测理解早期生物分子形成的化学途径。
科文伊解释说，“‘计算网格’是目前科学家能够很容易地操控的顶尖计算平台系统，它可以充分地模拟生物分子和矿石系统模型。”之前的实验研究表明像DNA这样的有机分子可以植入到一种叫做分层双氢氧(LDHs)的矿石中，然而至今却没有研究人员展示这种等级的有机分子和原子如何与矿石发生交互作用，以及有机分子如何进入到矿石分层中。据悉，分层双氢氧矿石普遍存在于25亿年前的地球早期阶段。
计算网格系统模拟形成在热液喷口附近的高温和高压环境，这将显示DNA分子植入分层矿石后所表现的稳定性，以及接触矿石和处于热降解作用下所形成的保护状态。科文伊称，计算网格系统非常适合于此类研究基础上，它片刻时间的运算相当于普通电脑数年的运算能力，计算网格将不同地理位置空闲的数千台计算机进行联网，提供执行计算密集应用。
科文伊研究小组对地球生命起源的进化路线已研究了多年，他们使用遗传基因信息方法试图复制和生成早期生命，就像这项研究中的微小有机分子的形成和早期地球环境的交互作用。目前，他们的这项研究发表在3月18日出版的《美国化学学会期刊》上。
生物谷推荐原始出处：
J. Am. Chem. Soc., ASAP Article 10.1021/ja077679s S0002-7863(07)07679-2
Web Release Date: March 18, 2008
Computer Simulation Study of the Structural Stability and Materials Properties of DNA-Intercalated Layered Double Hydroxides
Mary-Ann Thyveetil, Peter V. Coveney,* H. Chris Greenwell, and James L. Suter
Centre for Computational Science, Department of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ, United Kingdom
Received October 5, 2007
Abstract:
The intercalation of DNA into layered double hydroxides (LDHs) has various applications, including drug delivery for gene therapy and origins of life studies. The nanoscale dimensions of the interlayer region make the exact conformation of the intercalated DNA difficult to elucidate experimentally. We use molecular dynamics techniques, performed on high performance supercomputing grids, to carry out large-scale simulations of double stranded, linear and plasmid DNA up to 480 base pairs in length intercalated within a magnesium-aluminum LDH. Currently only limited experimental data have been reported for these systems. Our models are found to be in agreement with experimental observations, according to which hydration is a crucial factor in determining the structural stability of DNA. Phosphate backbone groups are found to align with aluminum lattice positions. At elevated temperatures and pressures, relevant to origins of life studies which maintain that the earliest life forms originated around deep ocean hydrothermal vents, the structural stability of LDH-intercalated DNA is substantially enhanced as compared to DNA in bulk water. We also discuss how the materials properties of the LDH are modified due to DNA intercalation.
