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  1. 1
    Protein – Ligand Binding: Estimation of Binding Free Energies
    by Ranganathan, Anirudh
    Published 2012
    Subjects: “...Protein+ligand+binding+free+energy...”
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  2. 2
    Efficient structural and energetic screening of fullerene encapsulation in a large supramolecular double decker macrocycle
    by Bohle Fabian, Grimme Stefan
    Published 2019-01-01
    Subjects: “...binding free energy...”
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    Article
  3. 3
    Insights into the binding mode of sulphamates and sulphamides to hCA II: crystallographic studies and binding free energy calculations
    Subjects: “...binding free energy calculations...”
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  4. 4
    At least three xenon binding sites in the glycine binding domain of the N-methyl D-aspartate receptor
    by Sanejouand, Y.-H
    Published 2022
    Subjects: “...Absolute binding free energy...”
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    Article
  5. 5
    Examining the Role of Magnesium Ions in the Structural Stability of Ribosomal Subunits and An Investigation of a Novel Anticancer Therapeutic: Analyzing the Binding Affinity of a Stapled p53 Peptide Analog for Regulator MDM2
    by Gibson, Meghan E.
    Published 2011
    Subjects: “...binding free energy...”
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  6. 6
    Mechanism of the Conformational Change of the Protein Methyltransferase SMYD3: A Molecular Dynamics Simulation Study
    by Jixue Sun, Zibin Li, Na Yang
    Published 2021-07-01
    Subjects: “...binding free energy...”
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    Article
  7. 7
    Absolute Binding Free Energy Calculations for Highly Flexible Protein MDM2 and Its Inhibitors
    by Nidhi Singh, Wenjin Li
    Published 2020-07-01
    Subjects: “...binding free energy...”
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    Article
  8. 8
    Interaction of Coumarin Phytoestrogens with ER<sub>α</sub> and ER<sub>β</sub>: A Molecular Dynamics Simulation Study
    Subjects: “...binding free energy...”
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    Article
  9. 9
    Structure-Based Virtual Screening, Molecular Dynamics and Binding Free Energy Calculations of Hit Candidates as ALK-5 Inhibitors
    Subjects: “...binding free energy calculations...”
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    Article
  10. 10
    How does stress affect human being—a molecular dynamic simulation study on cortisol and its glucocorticoid receptor
    by Dan Zhang, Geng Tian
    Published 2017-03-01
    Subjects: “...Binding free energy...”
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    Article
  11. 11
    Application of Hydration Thermodynamics to the Evaluation of Protein Structures and Protein-Ligand Binding
    by Yuichi Harano
    Published 2012-08-01
    Subjects: “...binding free energy...”
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    Article
  12. 12
    DETERMINATION OF BINDING PARAMETERS OF 2-(FERROCENYLMETHYL-AMINO)BENZONITRILE AND 3-(FERROCENYLMETHYLAMINO)BENZO-NITRILE WITH 2,2-DIPHENYL-1-PICRYLHYDRAZYL FREE RADICAL
    by T. Lanez, M. Henni
    Published 2016-01-01
    Subjects: “...binding free energy...”
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    Article
  13. 13
    Investigation of Carbohydrate Recognition via Computer Simulation
    Subjects: “...binding free energy...”
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    Article
  14. 14
    SAAMBE: Webserver to Predict the Charge of Binding Free Energy Caused by Amino Acids Mutations
    by Marharyta Petukh, Luogeng Dai, Emil Alexov
    Published 2016-04-01
    Subjects: “...binding free energy...”
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    Article
  15. 15
    An Effective MM/GBSA Protocol for Absolute Binding Free Energy Calculations: A Case Study on SARS-CoV-2 Spike Protein and the Human ACE2 Receptor
    by Negin Forouzesh, Nikita Mishra
    Published 2021-04-01
    Subjects: “...binding free energy...”
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    Article
  16. 16
    Statistical Estimation of the Protein-Ligand Binding Free Energy Based On Direct Protein-Ligand Interaction Obtained by Molecular Dynamics Simulation
    by Haruki Nakamura, Yoshifumi Fukunishi
    Published 2012-09-01
    Subjects: “...protein-ligand binding free energy...”
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    Article
  17. 17
    Bioinformatics and Biosimulations as Toolbox for Peptides and Peptidomimetics Design: Where Are We?
    Subjects: “...binding free-energy...”
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    Article
  18. 18
    Docking and Molecular Dynamics Calculations of Some Previously Studied and newly Designed Ligands to Catalytic Core Domain of HIV-1 Integrase and an Investigation to Effects of Conformational Changes of Protein on Docking Results
    by Selami Ercan
    Published 2016-10-01
    Subjects: “...drug design; docking; molecular dynamics; binding free energy...”
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    Article
  19. 19
    Improved Estimation of Protein-Ligand Binding Free Energy by Using the Ligand-Entropy and Mobility of Water Molecules
    by Haruki Nakamura, Yoshifumi Fukunishi
    Published 2013-04-01
    Subjects: “...protein-ligand binding free energy...”
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    Article
  20. 20
    Refinement and Rescoring of Virtual Screening Results
    by Giulio Rastelli, Luca Pinzi
    Published 2019-07-01
    Subjects: “...binding free energy...”
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    Article
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