A partial multidimensional grid generation method for the efficient calculation of nuclear wavefunctions is presented. This method substantially decreases the number of potential energy calculations by avoiding this calculation for grid points with high potential energy. The application of this method to the calculation of three-dimensional hydrogen nuclear wavefunctions for hydride transfer in the enzyme liver alcohol dehydrogenase is presented. The results indicate that the partial multidimensional grid generation method is nearly as accurate as and significantly faster than the standard full grid method.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry