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Yihan Shao

TitleAssistant Professor
InstitutionUniversity of Oklahoma, Norman
620 Parrington Oval
Norman OK 73019
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    Publications listed below are automatically derived from MEDLINE/PubMed and other sources, which might result in incorrect or missing publications. Faculty can login to make corrections and additions.
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    PMC Citations indicate the number of times the publication was cited by articles in PubMed Central, and the Altmetric score represents citations in news articles and social media. (Note that publications are often cited in additional ways that are not shown here.) Fields are based on how the National Library of Medicine (NLM) classifies the publication's journal and might not represent the specific topic of the publication. Translation tags are based on the publication type and the MeSH terms NLM assigns to the publication. Some publications (especially newer ones and publications not in PubMed) might not yet be assigned Field or Translation tags.) Click a Field or Translation tag to filter the publications.
    1. Pan X, Snyder R, Wang JN, Lander C, Wickizer C, Van R, Chesney A, Xue Y, Mao Y, Mei Y, Pu J, Shao Y. Training machine learning potentials for reactive systems: A Colab tutorial on basic models. J Comput Chem. 2023 Dec 11. PMID: 38082539.
      Citations:    Fields:    
    2. Pan X, Van R, Pu J, Nam K, Mao Y, Shao Y. Free Energy Profile Decomposition Analysis for QM/MM Simulations of Enzymatic Reactions. J Chem Theory Comput. 2023 Nov 09. PMID: 37943896.
      Citations:    Fields:    
    3. Londo?o-Salazar J, Ayala M, Powell DR, Shao Y, Richter-Addo GB. Interactions of arylhydroxylamines and alkylaldoximes with a rhodium porphyrin. J Inorg Biochem. 2023 10; 247:112337. PMID: 37517330.
      Citations:    Fields:    
    4. Yao S, Van R, Pan X, Park JH, Mao Y, Pu J, Mei Y, Shao Y. Machine learning based implicit solvent model for aqueous-solution alanine dipeptide molecular dynamics simulations. RSC Adv. 2023 Jan 31; 13(7):4565-4577. PMID: 36760282; PMCID: PMC9900604.
    5. Nicholas KM, Lander C, Shao Y. Computational Evaluation of Potential Molecular Catalysts for Nitrous Oxide Decomposition. Inorg Chem. 2022 Sep 19; 61(37):14591-14605. PMID: 36067530.
      Citations: 2     Fields:    
    6. Lander C, Satalkar V, Yang J, Pan X, Pei Z, Chatterji A, Liu C, Nicholas KM, Cichewicz RH, Yang Z, Shao Y. Visualization of Electron Density Changes Along Chemical Reaction Pathways. Mol Phys. 2023; 121(9-10). PMID: 37638114; PMCID: PMC10448969.
    7. Pan X, Van R, Epifanovsky E, Liu J, Pu J, Nam K, Shao Y. Accelerating Ab Initio Quantum Mechanical and Molecular Mechanical (QM/MM) Molecular Dynamics Simulations with Multiple Time Step Integration and a Recalibrated Semiempirical QM/MM Hamiltonian. J Phys Chem B. 2022 Jun 02. PMID: 35653199.
      Citations: 4     Fields:    
    8. Satalkar V, Benassi E, Mao Y, Pan X, Ran C, Chen X, Shao Y. Computational Investigation of Substituent Effects on the Fluorescence Wavelengths of Oxyluciferin Analogs. J Photochem Photobiol A Chem. 2022 Oct 01; 431. PMID: 36407037; PMCID: PMC9673899.
    9. Yang J, Pei Z, Leon EC, Wickizer C, Weng B, Mao Y, Ou Q, Shao Y. Cavity quantum-electrodynamical time-dependent density functional theory within Gaussian atomic basis. II. Analytic energy gradient. J Chem Phys. 2022 Mar 28; 156(12):124104. PMID: 35364897.
      Citations: 2     Fields:    
    10. Guan Y, LondoƱo-Salazar J, Pei Z, Powell DR, Shao Y, Richter-Addo GB. Interactions of N-hydroxyamphetamine with an iron porphyrin: A unique intramolecular H-bond probed by DFT calculations. J Inorg Biochem. 2022 06; 231:111779. PMID: 35287039.
      Citations:    Fields:    
    11. Pan X, Yang J, Van R, Epifanovsky E, Ho J, Huang J, Pu J, Mei Y, Nam K, Shao Y. Machine-Learning-Assisted Free Energy Simulation of Solution-Phase and Enzyme Reactions. J Chem Theory Comput. 2021 Sep 14; 17(9):5745-5758. PMID: 34468138.
      Citations: 29     Fields:    
    12. Yang J, Ou Q, Pei Z, Wang H, Weng B, Shuai Z, Mullen K, Shao Y. Quantum-electrodynamical time-dependent density functional theory within Gaussian atomic basis. J Chem Phys. 2021 Aug 14; 155(6):064107. PMID: 34391367.
      Citations: 7     Fields:    
    13. Yang J, Pei Z, Deng J, Mao Y, Wu Q, Yang Z, Wang B, Aikens CM, Liang W, Shao Y. Correction: Analysis and visualization of energy densities. I. Insights from real-time time-dependent density functional theory simulations. Phys Chem Chem Phys. 2021 Apr 14; 23(14):8936. PMID: 33876053.
      Citations:    Fields:    
    14. Pan X, Nam K, Epifanovsky E, Simmonett AC, Rosta E, Shao Y. A simplified charge projection scheme for long-range electrostatics in ab initio QM/MM calculations. J Chem Phys. 2021 Jan 14; 154(2):024115. PMID: 33445891.
      Citations: 6     Fields:    
    15. Yang J, Pei Z, Deng J, Mao Y, Wu Q, Yang Z, Wang B, Aikens CM, Liang W, Shao Y. Analysis and visualization of energy densities. I. Insights from real-time time-dependent density functional theory simulations. Phys Chem Chem Phys. 2020 Dec 07; 22(46):26838-26851. PMID: 33170198.
      Citations: 5     Fields:    
    16. Shao Y, Mei Y, Sundholm D, Kaila VRI. Benchmarking the Performance of Time-Dependent Density Functional Theory Methods on Biochromophores. J Chem Theory Comput. 2020 Jan 14; 16(1):587-600. PMID: 31815476.
      Citations: 20     Fields:    Translation:Humans
    17. Tao Y, Pei Z, Bellonzi N, Mao Y, Zou Z, Liang W, Yang Z, Shao Y. Constructing Spin-Adiabatic States for the Modeling of Spin-Crossing Reactions. I. A Shared-Orbital Implementation. Int J Quantum Chem. 2020 Mar 15; 120(6). PMID: 32773885.
      Citations: 1     
    18. Pan X, Li P, Ho J, Pu J, Mei Y, Shao Y. Accelerated computation of free energy profile at ab initio quantum mechanical/molecular mechanical accuracy via a semi-empirical reference potential. II. Recalibrating semi-empirical parameters with force matching. Phys Chem Chem Phys. 2019 Oct 07; 21(37):20595-20605. PMID: 31508625.
      Citations: 16     Fields:    
    19. Pan X, Rosta E, Shao Y. Representation of the QM Subsystem for Long-Range Electrostatic Interaction in Non-Periodic Ab Initio QM/MM Calculations. Molecules. 2018 Sep 29; 23(10). PMID: 30274290.
      Citations: 2     Fields:    Translation:Cells
    20. Tian X, Zhang G, Shao Y, Yang Z. Towards enhanced metabolomic data analysis of mass spectrometry image: Multivariate Curve Resolution and Machine Learning. Anal Chim Acta. 2018 Dec 11; 1037:211-219. PMID: 30292295.
      Citations: 7     Fields:    Translation:Animals
    21. Xiao Q, Jiang X, Moore KJ, Shao Y, Pi H, Dubail I, Charbit A, Newton SM, Klebba PE. Sortase independent and dependent systems for acquisition of haem and haemoglobin in Listeria monocytogenes. Mol Microbiol. 2011 Jun; 80(6):1581-97. PMID: 21545655.
      Citations: 25     Fields:    Translation:HumansAnimalsCells
    22. Jin B, Newton SM, Shao Y, Jiang X, Charbit A, Klebba PE. Iron acquisition systems for ferric hydroxamates, haemin and haemoglobin in Listeria monocytogenes. Mol Microbiol. 2006 Feb; 59(4):1185-98. PMID: 16430693.
      Citations: 33     Fields:    Translation:AnimalsCells
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