Cupal J, Flamm C, Renner A, Stadler P F
Institut f. Theoretische Chemie, Univ. Wien, Austria.
Proc Int Conf Intell Syst Mol Biol. 1997;5:88-91.
Detailed knowledge of the energy landscape of a biopolymer molecule is a prerequisite for understanding its folding kinetics and its final spatial structure. In the case of RNA we consider the energy landscape defined on the set of all secondary structures that can be formed by a given sequence. We show that the exploration of this energy landscapes is computationally feasible. For this purpose we present a recursive algorithm for computing the complete density of states and discuss its application to tRNA sequences. For shorter sequences a more detailed analysis of the energy surface is possible using a complete list of all secondary structures. In this case we identify metastable states and the saddle points that connect them.
详细了解生物聚合物分子的能量态势是理解其折叠动力学和最终空间结构的先决条件。对于RNA,我们考虑在给定序列可形成的所有二级结构集合上定义的能量态势。我们表明,对这种能量态势的探索在计算上是可行的。为此,我们提出一种用于计算完整态密度的递归算法,并讨论其在tRNA序列中的应用。对于较短的序列,可以使用所有二级结构的完整列表对能量表面进行更详细的分析。在这种情况下,我们识别亚稳态以及连接它们的鞍点。