The development/application of a ‘minimalist’ organic/biochemical molecular mechanic force field using a combination of ab initio calculations and experimental data

In this chapter, we present an overview on our approach to developing a molecular mechanical model for organic and biological molecules and our opinions on what are the most important issues that go into the development of such a model. Since molecular mechanical models are more thoroughly reviewed by Hunenberger et al. [1], it is not inappropriate that we focus more on general principles and philosophy here. The main focus on new results presented here are consequences of some recent high-level ab initio calculations carried out by Beachy et al. [2]. This leads to a slight modification of our previously presented force field; we call this new model C96.

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