Free Energy Decomposition Analysis Based on the Fragment Molecular Orbital Method
Author:
Affiliation:
1. Research Center for Computational Design of Advanced Functional Materials (CD-FMat), National Institute of Advanced Industrial Science and Technology (AIST), Central 2, Umezono 1-1-1, Tsukuba 305-8568, Japan
Funder
Japan Society for the Promotion of Science
Publisher
American Chemical Society (ACS)
Subject
General Materials Science,Physical and Theoretical Chemistry
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jpclett.2c00040
Reference46 articles.
1. ReaxFF: A Reactive Force Field for Hydrocarbons
2. Multiscale modeling of enzymes: QM-cluster, QM/MM, and QM/MM/MD: A tutorial review
3. Large-Scale Computations in Chemistry: A Bird’s Eye View of a Vibrant Field
4. Fragmentation Methods: A Route to Accurate Calculations on Large Systems
5. Fragment-based quantum mechanical approach to biomolecules, molecular clusters, molecular crystals and liquids
Cited by 7 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. A computational insight on the aromatic amino acids conjugation with [Cp*Rh(H2O)3]2+ by using the meta-dynamics/FMO3 approach;Journal of Molecular Modeling;2023-12-12
2. Site-Specific Ionization Potentials and Electron Affinities in Large Molecular Systems at Coupled Cluster Level;The Journal of Physical Chemistry A;2023-10-02
3. Fragment Molecular Orbital Based Affinity Prediction toward Pyruvate Dehydrogenase Kinases: Insights into the Charge Transfer in Hydrogen Bond Networks;Chemical and Pharmaceutical Bulletin;2023-04-01
4. Parametrized quantum-mechanical approaches combined with the fragment molecular orbital method;The Journal of Chemical Physics;2022-12-21
5. System truncation accelerates binding affinity calculations with the fragment molecular orbital method: A benchmark study;Journal of Computational Chemistry;2022-11-29
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