These tools will no longer be maintained as of December 31, 2024. Archived website can be found here. PubMed4Hh GitHub repository can be found here. Contact NLM Customer Service if you have questions.


BIOMARKERS

Molecular Biopsy of Human Tumors

- a resource for Precision Medicine *

169 related articles for article (PubMed ID: 34190569)

  • 1. Three-Layer Multiscale Approach Based on Extremely Localized Molecular Orbitals to Investigate Enzyme Reactions.
    Macetti G; Genoni A
    J Phys Chem A; 2021 Jul; 125(27):6013-6027. PubMed ID: 34190569
    [TBL] [Abstract][Full Text] [Related]  

  • 2. QM/ELMO: A Multi-Purpose Fully Quantum Mechanical Embedding Scheme Based on Extremely Localized Molecular Orbitals.
    Macetti G; Wieduwilt EK; Genoni A
    J Phys Chem A; 2021 Apr; 125(13):2709-2726. PubMed ID: 33666426
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Quantum Mechanics/Extremely Localized Molecular Orbital Embedding Strategy for Excited States: Coupling to Time-Dependent Density Functional Theory and Equation-of-Motion Coupled Cluster.
    Macetti G; Genoni A
    J Chem Theory Comput; 2020 Dec; 16(12):7490-7506. PubMed ID: 33241930
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Localized Molecular Orbital-Based Embedding Scheme for Correlated Methods.
    Macetti G; Wieduwilt EK; Assfeld X; Genoni A
    J Chem Theory Comput; 2020 Jun; 16(6):3578-3596. PubMed ID: 32369363
    [TBL] [Abstract][Full Text] [Related]  

  • 5. Initial Maximum Overlap Method for Large Systems by the Quantum Mechanics/Extremely Localized Molecular Orbital Embedding Technique.
    Macetti G; Genoni A
    J Chem Theory Comput; 2021 Jul; 17(7):4169-4182. PubMed ID: 34196174
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Initial Maximum Overlap Method Embedded with Extremely Localized Molecular Orbitals for Core-Ionized States of Large Systems.
    Macetti G; Genoni A
    Molecules; 2022 Dec; 28(1):. PubMed ID: 36615331
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Quantum Mechanics/Extremely Localized Molecular Orbital Method: A Fully Quantum Mechanical Embedding Approach for Macromolecules.
    Macetti G; Genoni A
    J Phys Chem A; 2019 Oct; 123(43):9420-9428. PubMed ID: 31539253
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Calculation of wave-functions with frozen orbitals in mixed quantum mechanics/molecular mechanics methods. Part I. Application of the Huzinaga equation.
    Ferenczy GG
    J Comput Chem; 2013 Apr; 34(10):854-61. PubMed ID: 23281055
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Fragment quantum mechanical calculation of proteins and its applications.
    He X; Zhu T; Wang X; Liu J; Zhang JZ
    Acc Chem Res; 2014 Sep; 47(9):2748-57. PubMed ID: 24851673
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Calculation of wave-functions with frozen orbitals in mixed quantum mechanics/molecular mechanics methods. II. Application of the local basis equation.
    Ferenczy GG
    J Comput Chem; 2013 Apr; 34(10):862-9. PubMed ID: 23288700
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Density Functional Theory-Based Quantum Mechanics/Coarse-Grained Molecular Mechanics: Theory and Implementation.
    Mironenko AV; Voth GA
    J Chem Theory Comput; 2020 Oct; 16(10):6329-6342. PubMed ID: 32877176
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Extracting Quantitative Information at Quantum Mechanical Level from Noncovalent Interaction Index Analyses.
    Wieduwilt EK; Boto RA; Macetti G; Laplaza R; Contreras-GarcĂ­a J; Genoni A
    J Chem Theory Comput; 2023 Feb; 19(3):1063-1079. PubMed ID: 36656682
    [TBL] [Abstract][Full Text] [Related]  

  • 13. Applications and assessment of QM:QM electronic embedding using generalized asymmetric Mulliken atomic charges.
    Parandekar PV; Hratchian HP; Raghavachari K
    J Chem Phys; 2008 Oct; 129(14):145101. PubMed ID: 19045166
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Exact and Optimal Quantum Mechanics/Molecular Mechanics Boundaries.
    Sun Q; Chan GK
    J Chem Theory Comput; 2014 Sep; 10(9):3784-90. PubMed ID: 26588523
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Theoretical modeling of large molecular systems. Advances in the local self consistent field method for mixed quantum mechanics/molecular mechanics calculations.
    Monari A; Rivail JL; Assfeld X
    Acc Chem Res; 2013 Feb; 46(2):596-603. PubMed ID: 23249409
    [TBL] [Abstract][Full Text] [Related]  

  • 16. On the suitability of strictly localized orbitals for hybrid QM/MM calculations.
    Fornili A; Moreau Y; Sironi M; Assfeld X
    J Comput Chem; 2006 Mar; 27(4):515-23. PubMed ID: 16444700
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Testing high-level QM/MM methods for modeling enzyme reactions: acetyl-CoA deprotonation in citrate synthase.
    van der Kamp MW; Zurek J; Manby FR; Harvey JN; Mulholland AJ
    J Phys Chem B; 2010 Sep; 114(34):11303-14. PubMed ID: 20690673
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Projector-Based Embedding Eliminates Density Functional Dependence for QM/MM Calculations of Reactions in Enzymes and Solution.
    Ranaghan KE; Shchepanovska D; Bennie SJ; Lawan N; Macrae SJ; Zurek J; Manby FR; Mulholland AJ
    J Chem Inf Model; 2019 May; 59(5):2063-2078. PubMed ID: 30794388
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Multistate QM/QM Extrapolation of UV/Vis Absorption Spectra with Point Charge Embedding.
    Zhang K; Ren S; Caricato M
    J Chem Theory Comput; 2020 Jul; 16(7):4361-4372. PubMed ID: 32459483
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Quantum mechanics/coarse-grained molecular mechanics (QM/CG-MM).
    Sinitskiy AV; Voth GA
    J Chem Phys; 2018 Jan; 148(1):014102. PubMed ID: 29306280
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 9.