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Thirty years after the seminal contribution by Warshel and Levitt, we review the state of the art of combined quantum-mechanics/molecular-mechanics (QM/MM) methods, with a focus on biomolecular systems. We provide a detailed overview of the methodology of QM/MM calculations and their use within optimization and simulation schemes. A tabular survey of recent applications, mostly to enzymatic reactions,...
We present a comparison of three previously published algorithms for optimising the minimum energy crossing point between two Born–Oppenheimer electronic states. The algorithms are implemented in a development version of the MNDO electronic structure package for use with semiempirical configuration interaction methods. The penalty function method requires only the energies and gradients of the states...
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