A suggestion for a new algorithm for the calculation of molecular structures

Abstract

Algorithms available for the calculation of molecular structures of biomolecules only deliver reasonable results in a few cases. In particular, for complex biomolecules as proteins and nucleic acids, the results are only partly usable. Thus, molecular structures of immunological relevant molecules can only be determined experimentally by methods as X–ray analysis and nuclear magnetic resonance (NMR) spectroscopy. Perhaps, the difficulties with the algorithms used so far are that a large number of interactions are ignored. So far, electrostatic interactions as in hydrogen bonds have been considered, with addition of van der Waals interactions and hydrophobic forces. This work considers mass–charge interactions in addition to the Coulombic interactions as pure charge–charge interactions. This new type of interaction has recently been proposed, and turns out to be useful in the calculation of molecular structures. An efficient method of calculating molecular structures would lead to a better understanding of structures and would be a developmental leap for computational biology.