1981 年 29 巻 10 号 p. 2737-2742
A theoretical basis and a program, LSFIT, for attaining optimum spatial fit between the two identical, similar or possibly related (molecular) structures (each described by an arbitrarily chosen coordinate system) are described. It is shown that the six relevant rotational and translational parameters relating the two coordinate systems can be derived by a standard iterative least-squares procedure for non-linear problems. Crystallographic applications and an application to the study of protein structural homology are described.
