Kan L S, Kast J R, Ts'o D Y, Ts'o P O
Comput Programs Biomed. 1979 Jul;10(1):16-28. doi: 10.1016/0010-468x(79)90046-1.
For the purpose of calculation of NMR and other physiocochemical properties of nucleic acids, a computer program in FORTRAN language has been written. This program provides the printout of the Cartesian and cylindrical coordinates of all atoms of a double-stranded helix of nucleic acid in either A, A' or B conformation with any specified base sequence up to 50 nucleotides or longer. In addition, the interatomic distances between any two atoms or distances (with both perpendicular and parallel components) from the centers of the base rings to any atom in the helix can be calculated. This information has been used for the calculation of the ring current effects of the 1H chemical shift of two short helices. Satisfactory agreement has been found in the comparison between the present data and that obtained from model construction and from the table prepared by Arter and Schmidt. The structure of the helix can also be illustrated in graphic form on a Tektronix 4006 CRT terminal. The presentation can be manipulated, such as selection, enlargement, translation and rotation.
为了计算核酸的核磁共振及其他物理化学性质，已编写了一个FORTRAN语言的计算机程序。该程序能打印出具有任意指定碱基序列（长度可达50个核苷酸或更长）的A、A'或B构象的双链核酸螺旋中所有原子的笛卡尔坐标和圆柱坐标。此外，还能计算任意两个原子之间的原子间距离，或从碱基环中心到螺旋中任意原子的距离（包括垂直和平行分量）。这些信息已用于计算两个短螺旋中1H化学位移的环电流效应。在将当前数据与通过模型构建以及由阿特和施密特编制的表格所获得的数据进行比较时，发现了令人满意的一致性。螺旋结构也可以在泰克4006阴极射线管终端上以图形形式展示。展示内容可以进行操作，如选择、放大、平移和旋转。
