Benchmarking quantum mechanical methods for calculating reaction energies of reactions catalyzed by enzymes
To assess the accuracy of different quantum mechanical methods for biochemical modeling, the reaction energies of 20 small model reactions (chosen to represent chemical steps catalyzed by commonly studied enzymes) were calculated. The methods tested included several popular Density Functional Theory...
| Main Authors: | , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
PeerJ Inc.
2020-05-01
|
| Series: | PeerJ Physical Chemistry |
| Subjects: | |
| Online Access: | https://peerj.com/articles/pchem-8.pdf |