Process and apparatus to obtain tridimensional conformations of a macromolecule in thermodynamical equilibrium from its chemical structure

摘要

Processing method and device for obtaining three-dimensional configurations of a macromolecule in thermodynamic equilibrium from its chemical structure. Starting with the structure of a molecule, and the interaction energies between its atoms, this method consists in producing, at a temperature fixed by a thermostat (T), a Maxwell-Boltzmann statistics set for coordinate configurations for these atoms by growing, in processing means (UC), a population of chains of atoms, atom by atom or group of atoms by group of atoms, by calculating the partial energy of the chains at each addition of an atom or group of atoms, by calculating the partial energy of the chains at each addition of an atom or group of atoms, by calculating the relative Boltzmann weight of each configuration resulting from the growth, by replicating or deleting each configuration resulting from the growth proportionally to the calculated Boltzmann weight, in minimising, with minimising means (S), the energy of the configurations of the said assembly, judiciously chosen, and in displaying the minimised configurations chosen on display means (V), the configurations constituting the spatial configurations sought. IMAGE