Regularized ab initio molecular force fields for key biological molecules: melatonin and pyridoxal-5′-phosphate methylamine Shiff base (Vitamin B6)

Abstract

The main mathematical results on the data processing in vibrational spectroscopy are presented. The approaches and algorithms proposed for molecular force field calculations have been constructed on a base of regularizing methods for solving nonlinear ill-posed problems and have been implemented in the software package SPECTRUM. These algorithms were used for constructing the regularized ab initio force fields of important biological molecules including the melatonin and Vitamin B6 derivatives.