%0 Book Section %1 Schmidt2014 %A Schmidt, Thomas C. %A Paasche, Alexander %A Grebner, Christoph %A Ansorg, Kay %A Becker, Johannes %A Lee, Wook %A Engels, Bernd %B Electronic Effects in Organic Chemistry %C Berlin, Heidelberg %D 2014 %E Kirchner, Barbara %I Springer Berlin Heidelberg %K Engels myown %P 25--101 %R 10.1007/128_2011_309 %T QM/MM Investigations Of Organic Chemistry Oriented Questions %U https://doi.org/10.1007/128_2011_309 %X About 35 years after its first suggestion, QM/MM became the standard theoretical approach to investigate enzymatic structures and processes. The success is due to the ability of QM/MM to provide an accurate atomistic picture of enzymes and related processes. This picture can even be turned into a movie if nuclei-dynamics is taken into account to describe enzymatic processes. In the field of organic chemistry, QM/MM methods are used to a much lesser extent although almost all relevant processes happen in condensed matter or are influenced by complicated interactions between substrate and catalyst. There is less importance for theoretical organic chemistry since the influence of nonpolar solvents is rather weak and the effect of polar solvents can often be accurately described by continuum approaches. Catalytic processes (homogeneous and heterogeneous) can often be reduced to truncated model systems, which are so small that pure quantum-mechanical approaches can be employed. However, since QM/MM becomes more and more efficient due to the success in software and hardware developments, it is more and more used in theoretical organic chemistry to study effects which result from the molecular nature of the environment. It is shown by many examples discussed in this review that the influence can be tremendous, even for nonpolar reactions. The importance of environmental effects in theoretical spectroscopy was already known. Due to its benefits, QM/MM can be expected to experience ongoing growth for the next decade. %@ 978-3-662-43582-3

@inbook{Schmidt2014, abstract = {About 35 years after its first suggestion, QM/MM became the standard theoretical approach to investigate enzymatic structures and processes. The success is due to the ability of QM/MM to provide an accurate atomistic picture of enzymes and related processes. This picture can even be turned into a movie if nuclei-dynamics is taken into account to describe enzymatic processes. In the field of organic chemistry, QM/MM methods are used to a much lesser extent although almost all relevant processes happen in condensed matter or are influenced by complicated interactions between substrate and catalyst. There is less importance for theoretical organic chemistry since the influence of nonpolar solvents is rather weak and the effect of polar solvents can often be accurately described by continuum approaches. Catalytic processes (homogeneous and heterogeneous) can often be reduced to truncated model systems, which are so small that pure quantum-mechanical approaches can be employed. However, since QM/MM becomes more and more efficient due to the success in software and hardware developments, it is more and more used in theoretical organic chemistry to study effects which result from the molecular nature of the environment. It is shown by many examples discussed in this review that the influence can be tremendous, even for nonpolar reactions. The importance of environmental effects in theoretical spectroscopy was already known. Due to its benefits, QM/MM can be expected to experience ongoing growth for the next decade.}, added-at = {2019-02-25T16:51:03.000+0100}, address = {Berlin, Heidelberg}, author = {Schmidt, Thomas C. and Paasche, Alexander and Grebner, Christoph and Ansorg, Kay and Becker, Johannes and Lee, Wook and Engels, Bernd}, biburl = {https://www.bibsonomy.org/bibtex/225d00d99b6fe42bcb43577197da2669d/akengels}, booktitle = {Electronic Effects in Organic Chemistry}, doi = {10.1007/128_2011_309}, editor = {Kirchner, Barbara}, interhash = {cf1094460d035acde161cedec440e98f}, intrahash = {25d00d99b6fe42bcb43577197da2669d}, isbn = {978-3-662-43582-3}, keywords = {Engels myown}, pages = {25--101}, publisher = {Springer Berlin Heidelberg}, timestamp = {2019-02-25T16:51:03.000+0100}, title = {QM/MM Investigations Of Organic Chemistry Oriented Questions}, url = {https://doi.org/10.1007/128_2011_309}, year = 2014 }