A METHOD FOR GENERATING INFORMATION OF A 3-DIMENSIONAL MOLECULAR STRUCTURE OF A MOLECULE

摘要

The present invention relates to a method for generating information of a 3 -dimensional molecular structure of a molecule, said method being executable by a computer under the control of a program stored in the computer, said method comprising the steps of : (a) receiving a 3 -dimensional representation of the molecular structure of said molecule, comprising a first set of residue portions and a template; (b) repeating an optimization cycle, wherein a set of : (bl) modifying the molecular structure of one or more of the first set of residue portions, (b2) relaxing said modified structure, (b3) calculating an energy value of the structure and comparing said calculated value with a prestored base value or with a value calculated in a previously performed step (b3), is repeated; (c) until a predetermined criterion is fulfilled; and (d) outputting a data structure comprising information extracted from any of these steps to a storage medium or to a consecutive method. The method according to this invention is characterised in that the 3 -dimensional representation of said molecule comprises a set of hydrogen residues and step (b3) comprises the step of calculating the energy value of hydrogen bridges in the structure, and wherein said criterion of step (c) is comprised of a difference between the calculated value and the prestored base value or the previously calculated value.