DINAMelt web server for nucleic acid melting prediction.

DINAMelt web server for nucleic acid melting prediction.
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DOI:
10.1093/nar/gki591
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发表时间:
2005-07-01
影响因子:
14.9
通讯作者:
Zuker M
Zuker M
中科院分区:
生物学2区
文献类型:
--
作者:
Markham NR;Zuker M

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DINAMelt网络服务器模拟溶液中一个或两个单链核酸的解链。目标是不仅预测杂交的核酸对的解链温度,而且预测作为温度的函数的整个平衡解链曲线。两个分子不需要互补,两条链的浓度也不需要相等。不同分子物种之间的竞争被自动考虑在内。计算不仅考虑异二聚体,而且考虑两种可能的同二聚体,以及每个单链分子的折叠。对于这五种分子中的每一种,自由能通过对每个可能的杂化或折叠状态的玻尔兹曼因子求和来计算。对于用户指定范围内的温度,计算预测物种摩尔分数以及系综的自由能、焓、熵和热容。使用公布的消光系数和计算的碱基对概率模拟260 nm处的紫外(UV)吸光度。所有结果均以文本文件形式提供,并提供了物质浓度、热容和UV吸光度与温度的关系图。该服务器连接到一个活跃的研究计划,并应随着新理论和软件的开发而发展。服务器URL是。
The DINAMelt web server simulates the melting of one or two single-stranded nucleic acids in solution. The goal is to predict not just a melting temperature for a hybridized pair of nucleic acids, but entire equilibrium melting profiles as a function of temperature. The two molecules are not required to be complementary, nor must the two strand concentrations be equal. Competition among different molecular species is automatically taken into account. Calculations consider not only the heterodimer, but also the two possible homodimers, as well as the folding of each single-stranded molecule. For each of these five molecular species, free energies are computed by summing Boltzmann factors over every possible hybridized or folded state. For temperatures within a user-specified range, calculations predict species mole fractions together with the free energy, enthalpy, entropy and heat capacity of the ensemble. Ultraviolet (UV) absorbance at 260 nm is simulated using published extinction coefficients and computed base pair probabilities. All results are available as text files and plots are provided for species concentrations, heat capacity and UV absorbance versus temperature. This server is connected to an active research program and should evolve as new theory and software are developed. The server URL is .
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