Potential derived charges using a geodesic point selection scheme
Potential derived charges using a geodesic point selection scheme
复制标题
使用测地线点选择方案的潜在派生费用
DOI：
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发表时间：
1996
影响因子：
3
通讯作者：
M. Spackman
中科院分区：
文献类型：
--
作者：
M. Spackman
势导出原子电荷是通过拟合分子静电势得到的，广泛应用于分子模拟计算中。已知这些电荷取决于为拟合选择的点的样本、特定的点选择算法、在许多情况下的分子平移和旋转，甚至取决于分子构象。在对现有方法进行批判之后，描述了一种新的点选择方案，该方案导致位于一系列熔融球货车德瓦尔斯表面上的高度各向同性的点阵列。点的模式是基于二十面体的镶嵌，这些都是详细讨论沿着与病毒形态，测地线圆顶，和对称富勒烯结构的连接。使用甲醇作为测试案例，它表明，新的方法导致PD电荷是独立的平移和显示最小的旋转依赖性，因此更适合于从理论和实验X射线衍射数据获得的静电势确定PD电荷。发现丙氨酰二肽的新衍生PD电荷的构象依赖性大大低于威廉姆斯[Biopolymers 29，1367（1990）]早期获得的。© 1996年由John Wiley & Sons，Inc.
Potential derived (PD) atomic charges, obtained by fitting to molecular electrostatic potentials, are widely used in molecular modeling and simulation calculations. These charges are known to depend on the sample of points chosen for the fit, on the particular point selection algorithm, on molecular translations and rotations in many instances, and even on molecular conformation. Following a critique of currently available methods, a novel point selection scheme is described which results in a highly isotropic array of points located on a series of fused‐sphere van der Waals surfaces. The pattern of points is based on tesselations of the icosahedron, and these are discussed in some detail along with their connection with virus morphology, geodesic domes, and symmetric fullerene structures. Using methanol as a test case, it is shown that the new method leads to PD charges which are independent of translation and display minimal rotational dependence, and are hence far better suited to the determination of PD charges from electrostatic potentials obtained from both theory and experimental X‐ray diffraction data. The conformation dependence of the newly derived PD charges for alanyl dipeptide is found to be substantially less than obtained earlier by Williams [Biopolymers 29, 1367 (1990)]. © 1996 by John Wiley & Sons, Inc.