一种通过降低维度来解决多极小值问题的方法。
An approach to the multiple-minima problem by relaxing dimensionality.
作者信息
Purisima E O, Scheraga H A
出版信息
Proc Natl Acad Sci U S A. 1986 May;83(9):2782-6. doi: 10.1073/pnas.83.9.2782.
Abstract
A method is presented for starting from a very-low-energy high-dimensional conformation and obtaining a low-energy three-dimensional structure by gradual contraction of the dimensionality. The contraction in dimensionality is achieved by use of Cayley-Menger determinants, of which a simplified form is derived here. Preliminary results are presented for a virtual-bond pentapeptide and for full-atom representations of several terminally blocked amino acids.
摘要
本文提出了一种方法，即从极低能量的高维构象出发，通过逐步降低维度来获得低能量的三维结构。维度的降低是通过使用凯莱 - 门格尔行列式实现的，本文推导了其简化形式。给出了虚拟键五肽以及几种末端封闭氨基酸的全原子表示的初步结果。
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Prediction of the native conformation of a polypeptide by a statistical-mechanical procedure. I. Backbone structure of enkephalin.用统计力学方法预测多肽的天然构象。I. 脑啡肽的主链结构。
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