METHOD FOR OBTAINING THREE - DIMENSIONAL CONFORMATIONS OF A MACROMOLECULE TO THE THERMODYNAMIC BALANCE FROM ITS CHEMICAL STRUCTURE.

摘要

Starting from the structure of a molecule, the interaction energies between its atoms, this process consists of realizing, at a given temperature, a Boltzmann statistical set of coordinate configurations of these atoms by growing a population of chains of atoms. atoms, atom by atom or group of atoms per group of atoms, by calculating the partial energy of the chains with each addition of an atom or a group of atoms, by calculating the relative Boltzmann weight of each growth patterns, replicating or suppressing each growth pattern in proportion to the calculated Boltzmann weight, and then minimizing the configuration energy of said set of statistics, judiciously chosen; the minimized configurations constitute the desired spatial conformations of the molecule.