A novel projection approximation algorithm for the fast and accurate computation of molecular collision cross sections (I). Method
A novel projection approximation algorithm for the fast and accurate computation of molecular collision cross sections (I). Method
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DOI：
10.1016/j.ijms.2011.06.014
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发表时间：
2011-11-01
影响因子：
1.8
通讯作者：
Bowers, Michael T.
中科院分区：
文献类型：
--
作者：
Bleiholder, Christian;Wyttenbach, Thomas;Bowers, Michael T.
提出了一种投影叠加近似（PSA）方法，用于计算离子迁移率实验中测量的分子碰撞截面。在PSA的框架中，分子碰撞截面被计算为修改后的投影近似，以考虑集体尺寸和形状效应。对一系列分子结构的说明性计算表明，PSA算法能够处理复杂的分子形状（凹、凸、孔、腔、通道）以及蛋白质典型的分子大小范围。我们的研究结果表明，强大的数值协议与精确的轨迹方法，而只需要一小部分的计算需求。(C)2011 Elsevier B.V.保留所有权利。
A projected superposition approximation (PSA) to compute molecular collision cross sections measured in ion-mobility experiments is developed. In the framework of the PSA, molecular collision cross sections are computed as a projection approximation modified to account for collective size and shape effects. Illustrative calculations on a range of molecular structures demonstrate that the PSA algorithm is able to handle the complex molecular shapes (concave, convex, pores, cavities, channels) as well as the range in molecular size typical to proteins. Our results indicate strong numerical agreement with the accurate trajectory method while only a small fraction of the computational demand is required. (C) 2011 Elsevier B.V. All rights reserved.