维振荡。能量嵌入的快速变化使琥珀势能函数具有较好的效果。

M E Snow, G M Crippen
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引用次数: 0

摘要

分析了环四肽环四星基琥珀势能面结构与坐标空间维数的关系。发现局部能量极小值的数目随着空间维数的增加而减少,直到某一极限处出现点等势子空间。探讨了能量嵌入方法在这类能量构象空间中寻找全局能量最小值的适用性。一维振荡是能量嵌入的一种计算速度快的变体,它可以广泛地对构象空间进行采样,并能很好地寻找全局和近全局的能量极小值。
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Dimensional oscillation. A fast variation of energy embedding gives good results with the AMBER potential energy function.

The structure of the AMBER potential energy surface of the cyclic tetrapeptide cyclotetrasarcosyl is analyzed as a function of the dimensionality of coordinate space. It is found that the number of local energy minima decreases as the dimensionality of the space increases until some limit at which point equipotential subspaces appear. The applicability of energy embedding methods to finding global energy minima in this type of energy-conformation space is explored. Dimensional oscillation, a computationally fast variant of energy embedding is introduced and found to sample conformation space widely and to do a good job of finding global and near-global energy minima.

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