P450 enzymes: their structure, reactivity, and selectivity-modeled by QM/MM calculations.

By S. Shaik, Shimrit Cohen, Yong Wang, Hui Chen, Devesh Kumar, Walter Thiel. Chemical Reviews, 2010

906 citations recorded by the source corpus.

Subfields: Computational Theory and Mathematics, Inorganic Chemistry, Pharmacology

View Paper: https://www.semanticscholar.org/paper/ffc9b2d1335d4dfcb92b6568870f9eeba5ccf95d

How researchers see this paper

The researchers whose trusted networks rank it highest, strongest advocate first. Every researcher gets a different order.

In Computational Theory and Mathematics

1. Gisbert Schneider
2. Bernard Testa
3. Roderick E. Hubbard
4. Francesca Grisoni
5. Markus Hartenfeller
6. Kenneth Atz

In Pharmacology

1. Gisbert Schneider
2. Bernard Testa

Citations in the corpus

• Predicting drug metabolism: experiment and/or computation? (2015, methodology): “With MD simulations and QM methods having complementary properties, it comes as no surprise that the combination of both approaches, referred to as quantum mechanical/molecular mechanical (QM/MM) methods 82 , has become a key technology for investigating enzyme reactions 61,83 .”