多肽能量的最小化。8. 收缩技术在二肽中的应用。
Minimization of polypeptide energy. 8. Application of the deflation technique to a dipeptide.
作者信息
Crippen G M, Scheraga H A
出版信息
Proc Natl Acad Sci U S A. 1969 Sep;64(1):42-9. doi: 10.1073/pnas.64.1.42.
Abstract
In minimizing the energy of a polypeptide, it is necessary to be able to move out of local minima in the search for the global minimum of the energy. For this purpose, the standard technique of deflation (in solving systems of nonlinear equations) is described and applied to the calculation of various stationary points on the energy surface of the "dipeptide" glycyl-L-alanine. The results compare favorably with a detailed contour map of the energy surface. Of special interest is a deep minimum near (varphi,Psi) approximately (240 degrees , 120 degrees ) which was found by the deflation technique but which had usually been overlooked in previous investigations.
摘要
在使多肽能量最小化的过程中，有必要能够在寻找能量全局最小值时摆脱局部最小值。为此，描述了（求解非线性方程组时的）标准消元技术，并将其应用于计算“二肽”甘氨酰 - L - 丙氨酸能量表面上的各种驻点。结果与能量表面的详细等高线图相比很有利。特别值得关注的是在（φ，ψ）约为（240度，120度）附近的一个深最小值，它是通过消元技术发现的，但在以前的研究中通常被忽略。
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