Combining Quantum Mechanics And Molecular Mechanics Some Recent Progresses In Qm Mm Methods

Combining Quantum Mechanics and Molecular Mechanics. Some Recent Progresses in QM/MM Methods

Advances in Quantum Chemistry presents surveys of current developments in this rapidly developing field. With invited reviews written by leading international researchers, each presenting new results, it provides a single vehicle for following progress in this interdisciplinary area. - Publishes articles, invited reviews and proceedings of major international conferences and workshops - Written by leading international researchers in quantum and theoretical chemistry - Highlights important interdisciplinary developments

Advances in Quantum Chemistry

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.