Toward a Quantum-Chemical Benchmark Set for Enzymatically Catalyzed Reactions: Important Steps and Insights
Author:
Affiliation:
1. School of Chemistry, The University of Melbourne, Victoria 3010, Australia
Funder
National Computational Infrastructure
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.9b05088
Reference180 articles.
1. A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactions
2. Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals
3. A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactions
4. Survival of the most transferable at the top of Jacob’s ladder: Defining and testing the ωB97M(2) double hybrid density functional
5. Semi-empirical or non-empirical double-hybrid density functionals: which are more robust?
Cited by 23 articles. 订阅此论文施引文献 订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献
1. Eliminating Imaginary Vibrational Frequencies in Quantum-Chemical Cluster Models of Enzymatic Active Sites;Journal of Chemical Information and Modeling;2024-04-22
2. The influence of model building schemes and molecular dynamics sampling on QM-cluster models: the chorismate mutase case study;Physical Chemistry Chemical Physics;2024
3. Exploring CPS-Extrapolated DLPNO–CCSD(T1) Reference Values for Benchmarking DFT Methods on Enzymatically Catalyzed Reactions;The Journal of Physical Chemistry A;2023-12-21
4. Benchmarking Density Functional Theory Methods for Metalloenzyme Reactions: The Introduction of the MME55 Set;Journal of Chemical Theory and Computation;2023-11-09
5. The Glycine N-Methyltransferase Case Study: Another Challenge for QM-Cluster Models?;The Journal of Physical Chemistry B;2023-10-23
1.学者识别学者识别
2.学术分析学术分析
3.人才评估人才评估
"同舟云学术"是以全球学者为主线，采集、加工和组织学术论文而形成的新型学术文献查询和分析系统，可以对全球学者进行文献检索和人才价值评估。用户可以通过关注某些学科领域的顶尖人物而持续追踪该领域的学科进展和研究前沿。经过近期的数据扩容，当前同舟云学术共收录了国内外主流学术期刊6万余种，收集的期刊论文及会议论文总量共计约1.5亿篇，并以每天添加12000余篇中外论文的速度递增。我们也可以为用户提供个性化、定制化的学者数据。欢迎来电咨询！咨询电话：010-8811{复制后删除}0370
www.globalauthorid.com
TOP
Copyright © 2019-2024 北京同舟云网络信息技术有限公司 京公网安备11010802033243号 京ICP备18003416号-3