FORMATION OF THREE DIMENSIONAL STRUCTURE OF COMPOUND

摘要

PROBLEM TO BE SOLVED: To provide a method for forming the three dimensional structure from the two dimensional structure of a compound on a computer. SOLUTION: This method for forming the three dimensional structure from the two dimensional structure of a compound on a computer comprises the following processes: (1) generating plural different initial three dimensional structures by means of the table of random numbers and optimizing them on the basis of the error function of a distance matrix under the restriction of two dimensional structure information to find three dimensional pro-structures; (2) structurally optimizing the three dimensional pro-structures by an adequate potential energy function and; (3) repeating the processes 1 and 2 to select a three dimensional lease-energy structure.