ArticleJournal of chemical theory and computation2023
Benchmarking Density Functional Theory Methods for Metalloenzyme Reactions: The Introduction of the MME55 Set.
Article in Journal of chemical theory and computation, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 14 papers.
What it found
Each row is one number read from the abstract, on the scale the paper reported it, with its interval. Left of the dashed line favours the treatment, right favours the comparator. Under each row is the sentence it came from. New to these charts? A ten-minute tutorial.
The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
The trial behind it
Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.
Who cites it
14 citing papers in PubMed.
- BOS-TMC Data Set: DFT Properties of 159k Experimentally Characterized Transition Metal Complexes Spanning Multiple Charge and Spin States.Journal of chemical information and modeling · 2026Article
- Article
- Fundamental Study of Density Functional Theory Applied to Triplet State Reactivity: Introduction of the TRIP50 Data Set.Journal of chemical theory and computation · 2026Article
- Computational Analysis of a Next-Generation Platinum-Based Chemotherapies that Induce DNA Double-Strand Breaks.Journal of chemical information and modeling · 2026Article
- How to Use Quantum Chemistry for Analyzing Mass Spectrometry Data.Mass spectrometry (Tokyo, Japan) · 2026Review
- Gold-Standard Chemical Database 137 (GSCDB137): A Diverse Set of Accurate Energy Differences for Assessing and Developing Density Functionals.Journal of chemical theory and computation · 2025Article
- Comprehensive Investigation of Polymorphic Stability and Phase Transformation Kinetics in Tegoprazan.Pharmaceutics · 2025Article
- Structure Determination of Tegoprazan((Molecules (Basel, Switzerland) · 2025Article
- Nickel(II) Catalyzed Atroposelective Aerobic Oxidative Aryl-Aryl Cross-Coupling.ACS central science · 2025Article
- Article
- A low-toxicity uranyl-selective-binding linear pentapeptide sequence as a potential uranium decorporation agent.RSC advances · 2024Article
- Deep Mind 21 functional does not extrapolate to transition metal chemistry.Physical chemistry chemical physics : PCCP · 2024Article
- Catalysing (organo-)catalysis: Trends in the application of machine learning to enantioselective organocatalysis.Beilstein journal of organic chemistry · 2024Review
- The GlycineThe journal of physical chemistry. B · 2023Article
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
2 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
We present a new benchmark set of metalloenzyme model reaction energies and barrier heights that we call MME55. The set contains 10 different enzymes, representing eight transition metals, both open and closed shell systems, and system sizes of up to 116 atoms. We use four DLPNO-CCSD(
Identifiers
What OpenQuestion holds
Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.