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  1. 1
    In silico evaluation of flavonoids as effective antiviral agents on the spike glycoprotein of SARS-CoV-2
    Subjects: “...MD simulations...”
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    Article
  2. 2
    Evaluation of corrosion inhibition performance of phosphorus polymer for carbon steel in [1 M] HCl: Computational studies (DFT, MC and MD simulations)
    Subjects: “...MD simulations...”
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    Article
  3. 3
    Conformations of Flexible Oligosaccharides : Molecular Simulations and NMR spectroscopy
    by Pendrill, Robert
    Published 2013
    Subjects: “...MD simulations...”
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    Doctoral Thesis
  4. 4
    Repurposing FDA Drug Compounds against Breast Cancer by Targeting EGFR/HER2
    Subjects: “...MD simulations...”
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    Article
  5. 5
    In Silico Investigation of the Anti-Tumor Mechanisms of Epigallocatechin-3-Gallate
    Subjects: “...MD simulations...”
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  6. 6
    Effect of Protein Conformation and AMP Protonation State on Fireflies’ Bioluminescent Emission
    by Cristina Garcia-Iriepa, Isabelle Navizet
    Published 2019-04-01
    Subjects: “...MD simulations...”
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    Article
  7. 7
    The mechanism of activation of MEK1 by B-Raf and KSR1
    Subjects: “...MD simulations...”
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  8. 8
    The Effect of Concentration of Lithium Salt on the Structural and Transport Properties of Ionic Liquid-Based Electrolytes
    Subjects: “...MD simulations...”
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    Article
  9. 9
    Structure and Dynamics of the EGF Receptor as Revealed by Experiments and Simulations and Its Relevance to Non-Small Cell Lung Cancer
    Subjects: “...MD simulations...”
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    Article
  10. 10
    Investigation of Pharmaceutical Importance of 2<i>H</i>-Pyran-2-One Analogues via Computational Approaches
    Subjects: “...MD simulations...”
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    Article
  11. 11
    Molecular Dynamics Simulations of the Structures of Europium Containing Silicate and Cerium Containing Aluminophosphate Glasses
    by Kokou, Leopold Lambert Yaovi
    Published 2012
    Subjects: “...MD simulations...”
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  12. 12
    How to assess the structural dynamics of transcription factors by integrating sparse NMR and EPR constraints with molecular dynamics simulations
    by Fanny Kozak, Dennis Kurzbach
    Published 2021-01-01
    Subjects: “...MD simulations...”
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    Article
  13. 13
    Speculative assessment, molecular composition, PDOS, topology exploration (ELF, LOL, RDG), ligand-protein interactions, on 5-bromo-3-nitropyridine-2-carbonitrile
    by K. Arulaabaranam, S. Muthu, G. Mani, A.S. Ben Geoffrey
    Published 2021-05-01
    Subjects: “...MD simulations...”
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    Article
  14. 14
    Deamidation disrupts native and transient contacts to weaken the interaction between UBC13 and RING-finger E3 ligases
    Subjects: “...MD simulations...”
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    Article
  15. 15
    A CLC-ec1 mutant reveals global conformational change and suggests a unifying mechanism for the CLC Cl–/H+ transport cycle
    Subjects: “...MD simulations...”
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    Article
  16. 16
    Impact of Sucrose as Osmolyte on Molecular Dynamics of Mouse Acetylcholinesterase
    Subjects: “...MD simulations...”
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    Article
  17. 17
    Ab Initio Molecular Dynamics Simulations of the Interaction between Organic Phosphates and Goethite
    by Prasanth B. Ganta, Oliver Kühn, Ashour A. Ahmed
    Published 2021-12-01
    Subjects: “...MD simulations...”
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    Article
  18. 18
    The aldehyde dehydrogenase AldA contributes to the hypochlorite defense and is redox-controlled by protein S-bacillithiolation in Staphylococcus aureus
    Subjects: “...MD simulations...”
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    Article
  19. 19
    Tumoricidal Potential of Novel Amino-1,10-phenanthroline Derived Imine Ligands: Chemical Preparation, Structure, and Biological Investigations
    Subjects: “...MD simulations...”
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    Article
  20. 20
    Exploration for novel inhibitors showing back-to-front approach against VEGFR-2 kinase domain (4AG8) employing molecular docking mechanism and molecular dynamics simulations
    by Shailima Rampogu, Ayoung Baek, Amir Zeb, Keun Woo Lee
    Published 2018-03-01
    Subjects: “...MD simulations...”
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    Article
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