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 *

113 related articles for article (PubMed ID: 36656682)

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

  • 2. A Step toward the Quantification of Noncovalent Interactions in Large Biological Systems: The Independent Gradient Model-Extremely Localized Molecular Orbital Approach.
    Wieduwilt EK; Boisson JC; Terraneo G; Hénon E; Genoni A
    J Chem Inf Model; 2021 Feb; 61(2):795-809. PubMed ID: 33444021
    [TBL] [Abstract][Full Text] [Related]  

  • 3. NCI-ELMO: A New Method To Quickly and Accurately Detect Noncovalent Interactions in Biosystems.
    Arias-Olivares D; Wieduwilt EK; Contreras-García J; Genoni A
    J Chem Theory Comput; 2019 Nov; 15(11):6456-6470. PubMed ID: 31553606
    [TBL] [Abstract][Full Text] [Related]  

  • 4. 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]  

  • 5. 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]  

  • 6. 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]  

  • 7. 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]  

  • 8. 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]  

  • 9. Libraries of Extremely Localized Molecular Orbitals. 3. Construction and Preliminary Assessment of the New Databanks.
    Meyer B; Genoni A
    J Phys Chem A; 2018 Nov; 122(45):8965-8981. PubMed ID: 30339393
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Calculations on noncovalent interactions and databases of benchmark interaction energies.
    Hobza P
    Acc Chem Res; 2012 Apr; 45(4):663-72. PubMed ID: 22225511
    [TBL] [Abstract][Full Text] [Related]  

  • 11. 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]  

  • 12. 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]  

  • 13. How accurate is the description of ligand-protein interactions by a hybrid QM/MM approach?
    Kollar J; Frecer V
    J Mol Model; 2017 Dec; 24(1):11. PubMed ID: 29234892
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Recent advances toward a general purpose linear-scaling quantum force field.
    Giese TJ; Huang M; Chen H; York DM
    Acc Chem Res; 2014 Sep; 47(9):2812-20. PubMed ID: 24937206
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Macromolecular crowding: chemistry and physics meet biology (Ascona, Switzerland, 10-14 June 2012).
    Foffi G; Pastore A; Piazza F; Temussi PA
    Phys Biol; 2013 Aug; 10(4):040301. PubMed ID: 23912807
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Exchange-repulsion energy in QM/EFP.
    Viquez Rojas CI; Fine J; Slipchenko LV
    J Chem Phys; 2018 Sep; 149(9):094103. PubMed ID: 30195305
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Libraries of Extremely Localized Molecular Orbitals. 1. Model Molecules Approximation and Molecular Orbitals Transferability.
    Meyer B; Guillot B; Ruiz-Lopez MF; Genoni A
    J Chem Theory Comput; 2016 Mar; 12(3):1052-67. PubMed ID: 26799516
    [TBL] [Abstract][Full Text] [Related]  

  • 18. 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]  

  • 19. NCIPLOT4: Fast, Robust, and Quantitative Analysis of Noncovalent Interactions.
    Boto RA; Peccati F; Laplaza R; Quan C; Carbone A; Piquemal JP; Maday Y; Contreras-Garcı A J
    J Chem Theory Comput; 2020 Jul; 16(7):4150-4158. PubMed ID: 32470306
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Libraries of Extremely Localized Molecular Orbitals. 2. Comparison with the Pseudoatoms Transferability.
    Meyer B; Guillot B; Ruiz-Lopez MF; Jelsch C; Genoni A
    J Chem Theory Comput; 2016 Mar; 12(3):1068-81. PubMed ID: 26799595
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 6.