New paper on benchmarking metalloenzyme reactions
Congratulations to Domi for publishing her new MME55 set in JCTC. The paper describes the development of the first comprehensive benchmark set for metalloenzyme reactions and also includes an in-depth analysis of common and modern Density Functional Theory approaches. The recommendations can be used in computational research involving metalloenzymes and we hope that our recommendations allow for improved outcomes in such studies. The article has been published as open-access and can be found here.