QM/MM Methods

Many chemical, physical, and biological processes occur in complex environments and span multiple scales in space and time. Combined (hybrid or integrated) quantum-mechanics/molecular-mechanics (QM/MM) is one family of multiscale algorithms for computer modeling these processes. First introduced in 1976, along with critical developments over the following decades, QM/MM is now a popular and powerful tool that helps scientists simultaneously capture the fundamental atomistic details and the overall big picture of these processes. Instead of providing a comprehensive survey of the QM/MM algorithms and their applications, QM/MM Methods focuses on explaining the key concepts in QM/MM methodology and how to interpret the results in applications. The author frequently uses small "toy" model systems to illustrate the fundamental principles, which can be easily generalized to large model systems. Unavoidably, formal proofs and many technical details are left out, for which readers are referred to the relevant literature. QM/MM Methods helps researchers enter the field with a good starting position, empowering them to ask the right questions in their QM/MM applications and select suitable algorithms to address them.