A Projector-Embedding Approach for Multiscale Coupled-Cluster Calculations Applied to Citrate Synthase
Author:
Affiliation:
1. Center for Computational Chemistry, School of Chemistry, University of Bristol, Bristol BS8 1TS, U.K.
2. School of Biochemistry, Biomedical Sciences Building, University Walk, University of Bristol, Bristol BS8 1TD, U.K.
Funder
Engineering and Physical Sciences Research Council
Biotechnology and Biological Sciences Research Council
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.6b00285
Reference109 articles.
1. Combined Quantum Mechanics/Molecular Mechanics (QM/MM) Methods in Computational Enzymology
2. Quantum Chemical Studies of Mechanisms for Metalloenzymes
3. Theoretical studies of enzymic reactions: Dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozyme
4. High-Accuracy Computation of Reaction Barriers in Enzymes
5. Reaction Mechanism of N-Acetylneuraminic Acid Lyase Revealed by a Combination of Crystallography, QM/MM Simulation, and Mutagenesis
Cited by 60 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. The future of computational catalysis;Journal of Catalysis;2024-05
2. Development of analytic gradients for the Huzinaga quantum embedding method and its applications to large-scale hybrid and double hybrid DFT forces;The Journal of Chemical Physics;2024-03-26
3. Subsystem density‐functional theory (update);WIREs Computational Molecular Science;2024-01
4. State-of-the-art local correlation methods enable affordable gold standard quantum chemistry for up to hundreds of atoms;Chemical Science;2024
5. Interactive molecular dynamics in virtual reality for modelling materials and catalysts;Journal of Molecular Graphics and Modelling;2023-12
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