Mapping Enzymatic Catalysis Using the Effective Fragment Molecular Orbital Method: Towards all ab initio Biochemistry
Author:
Publisher
Public Library of Science (PLoS)
Subject
Multidisciplinary
Reference79 articles.
1. Investigation of the interaction between molecules at medium distances: I. SCF LCAO MO supermolecule, perturbational and mutually consistent calculations for two interacting HF and CH2O molecules;P Otto;Chem Phys,1975
2. Toward a molecular orbital derived empirical potential for liquid simulations;J Gao;J Phys Chem B,1997
3. Cooperativity in long α- and 310-helical polyalanines: Both electrostatic and van der waals interactions are essential;S Hua;J Phys Chem B,2011
4. Electrostatically embedded many-body method for dipole moments, partial atomic charges, and charge transfer;HR Leverentz;Phys Chem Chem Phys,2012
5. Growing fragmented potentials for gas-surface reactions: The reaction between hydrogen atoms and hydrogen-terminated silicon (111);TJ Frankcombe;J Phys Chem C,2012
Cited by 32 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. Porting fragmentation methods to GPUs using an OpenMP API: Offloading the resolution-of-the-identity second-order Møller–Plesset perturbation method;The Journal of Chemical Physics;2023-04-28
2. Best Practices on QM/MM Simulations of Biological Systems;Journal of Chemical Information and Modeling;2023-04-26
3. Porting Fragmentation Methods to Graphical Processing Units Using an OpenMP Application Programming Interface: Offloading the Fock Build for Low Angular Momentum Functions;Journal of Chemical Theory and Computation;2023-04-03
4. Implication of Ab Initio, QM/MM, and molecular dynamics calculations on the prediction of the therapeutic potential of some selected HDAC inhibitors;Molecular Simulation;2022-07-13
5. Quantum computational study of chloride attack on chloromethane for chemical accuracy and quantum noise effects with UCCSD and k-UpCCGSD ansatzes;Scientific Reports;2022-05-06
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