Hydrogen Bonding Models in Molecular Mechanics

The molecular mechanics model that was developed, mainly from the quantum mechanics model, began in a simple fashion with MM2 and became more complex 

---

In molecular mechanics force fields for biological molecules, hydrogen bonds are generally modeled using an empirical 10,12-fimction (Eq. 15.8). 

In general, molecular dynamics simulations, in the framework of the Born-Oppenheimer or Car-Parrinello approximation, are of great importance for the understanding of materials dedicated to proton transport. Especially for materials, where interactions are dominated by covalent or hydrogen bonds, ab initio molecular dynamics provide a proper description. The results obtained by such methods give details at the atomic level, which are not accessible by experimental investigations. Nevertheless, the choice of the model system has to be done in a very careful way in order to consider the manifold possibilities of structures and mechanisms. 

This extension in the laboratory can be seen as the fantastic hypothesis testing application of molecular modeling. It is rare to find a chemical problem where there are not at least a few theories of the molecular mechanism involved. How many times has each of us heard steric affect or hydrogen bonding invoked as the explanation of a variety of experimental observations made at the bench level How useful would it be to be able to actually build accurate, quantitative models to investigate such ideas ... 

---