METHOD FOR AB INITIO BASED MOLECULAR ALIGNMENT AND DOCKING SOLUTIONS

摘要

An ab initio base method of determining a molecular alignment solution for molecules involves the use of using ab initio molecular orbitals for the construction of electron density parameters which are subsequently optimized for their interaction over relative translational and rotational coordinates. The method uses the Fourier Transform Coulomb technique to efficiently construct electron density parameters from the molecular orbitals with an evenly spaced Cartesian grid and employs Fourier convolution theory to decouple relative translational coordinates from relative rotational coordinates during optimization of a function of the electron density parameters where a global optimization tool is applied to the optimization while considering the relative rotational coordinates. The method is readily extended to the problem of docking solutions for the evaluation of protein drug interactions.