Modules for molecular models consisting of models of molecular fragments and bonding elements which assume a minimum energy conformation after being combined

摘要

Modules for molecular models having statistic and dynamic similarity with real system of the microcosm. Molecular models for non-covalent interacting chemical species, which are constructed in a modular fashion from bonding elements and models of molecular fragments, reproduce relevant intermolecular and intramolecular forces true to scale and spontaneously assume a minimum energy confrmation are the subject-matter of the invention. The bonding elements (chemical bonds) chiefly reproduce the dependence of the torsional forces on the dihedral angle. Non-bonding interactions are simulated by spatially fixed magnets and movable multipole caps. In this case, the fixed magnets reproduce the electrostatic interactions and the movable multipole caps the dispersion forces, true to scale. The "short-range" repulsive forces are realised by elastically compressible surfaces. In the standard version, the components have a specific weight which is equal to that of a liquid. Gravitation forces are eliminated due to immersion in said liquid, and temperature effects can be represented qualitatively by means of turbulence. In the cosmic version, the masses of the components are constructed true to scale, resulting in dynamic similarity. The main field of application of these models is large molecular systems which are not accessible by other means for the purpose of predictions.