计算分子构象空间能量的距离组合计数法
A Combinatorial Enumeration of Distances for Calculating Energy in Molecular Conformational Space
摘要：
在以前的工作中，它表明，蛋白质的三维构象可以被编码成离散的序列称为显性分区序列（DPS），产生一个线性分区的分子构象空间的区域具有相同的DPS的分子构象。在这项工作中，我们描述了一个立方晶格的三维构象，与给定的DPS兼容的一组建设程序。此外，该集合可以被构造为图，在该图上可以应用组合算法来计算单元中构象的平均能量。
英文摘要：
In previous works it was shown that protein 3D-conformations could be encoded into discrete sequences called dominance partition sequences (DPS), that generated a linear partition of molecular conformational space into regions of molecular conformations that have the same DPS. In this work we describe procedures for building in a cubic lattice the set of 3D-conformations that are compatible with a given DPS. Furthermore, this set can be structured as a graph upon which a combinatorial algorithm can be applied for computing the mean energy of the conformations in a cell.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
