BH9, a new comprehensive benchmark data set for barrier heights and reaction energies: Assessment of density functional approximations and basis set …
VK Prasad, Z Pei, S Edelmann… - Journal of chemical …, 2021 - ACS Publications
The calculation of accurate reaction energies and barrier heights is essential in
computational studies of reaction mechanisms and thermochemistry. To assess methods …
computational studies of reaction mechanisms and thermochemistry. To assess methods …
CHAL336 benchmark set: How well do quantum-chemical methods describe chalcogen-bonding interactions?
N Mehta, T Fellowes, JM White… - Journal of Chemical …, 2021 - ACS Publications
We present the CHAL336 benchmark set—the most comprehensive database for the
assessment of chalcogen-bonding (CB) interactions. After careful selection of suitable …
assessment of chalcogen-bonding (CB) interactions. After careful selection of suitable …
Benefits of range-separated hybrid and double-hybrid functionals for a large and diverse data set of reaction energies and barrier heights
To better understand the thermochemical kinetics and mechanism of a specific chemical
reaction, an accurate estimation of barrier heights (forward and reverse) and reaction …
reaction, an accurate estimation of barrier heights (forward and reverse) and reaction …
Benchmarking density functional theory methods for metalloenzyme reactions: The introduction of the mme55 set
DA Wappett, L Goerigk - Journal of Chemical Theory and …, 2023 - ACS Publications
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 …
heights that we call MME55. The set contains 10 different enzymes, representing eight …
Exploring CPS-Extrapolated DLPNO–CCSD(T1) Reference Values for Benchmarking DFT Methods on Enzymatically Catalyzed Reactions
DA Wappett, L Goerigk - The Journal of Physical Chemistry A, 2023 - ACS Publications
Domain-based local pair natural orbital coupled-cluster singles doubles with perturbative
triples [DLPNO–CCSD (T)] is regularly used to calculate reliable benchmark reference …
triples [DLPNO–CCSD (T)] is regularly used to calculate reliable benchmark reference …
The Glycine N-Methyltransferase Case Study: Another Challenge for QM-Cluster Models?
Q Cheng, NJ DeYonker - The Journal of Physical Chemistry B, 2023 - ACS Publications
The methyl transfer reaction between SAM and glycine catalyzed by glycine N-
methyltransferase (GNMT) was examined using QM-cluster models generated by Residue …
methyltransferase (GNMT) was examined using QM-cluster models generated by Residue …
The influence of model building schemes and molecular dynamics sampling on QM-cluster models: the chorismate mutase case study
Most QM-cluster models of enzymes are constructed based on X-ray crystal structures,
which limits comparison to in vivo structure and mechanism. The active site of chorismate …
which limits comparison to in vivo structure and mechanism. The active site of chorismate …
Statistics and Bias-Free Sampling of Reaction Mechanisms from Reaction Network Models
D Rappoport - The Journal of Physical Chemistry A, 2023 - ACS Publications
Selection bias is inevitable in manually curated computational reaction databases but can
have a significant impact on generalizability of quantum chemical methods and machine …
have a significant impact on generalizability of quantum chemical methods and machine …