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1. Enthalpic Classification of Water Molecules in Target-Ligand Binding.

2. Topiramate inhibits adjuvant-induced chronic orofacial inflammatory allodynia in the rat.

3. Efficient Refinement of Complex Structures of Flexible Histone Peptides Using Post-Docking Molecular Dynamics Protocols.

4. Target-ligand binding affinity from single point enthalpy calculation and elemental composition.

5. Inhibition of xanthine oxidase-catalyzed xanthine and 6-mercaptopurine oxidation by luteolin, naringenin, myricetin, ampelopsin and their conjugated metabolites.

6. Construction of Histone-Protein Complex Structures by Peptide Growing.

7. The Advances and Limitations of the Determination and Applications of Water Structure in Molecular Engineering.

8. Elucidation of the binding mode of organic polysulfides on the human TRPA1 receptor.

9. Interaction of Fumonisin B1, N -Palmitoyl-Fumonisin B1, 5- O -Palmitoyl-Fumonisin B1, and Fumonisin B4 Mycotoxins with Human Serum Albumin and Their Toxic Impacts on Zebrafish Embryos.

10. Probing the Interactions of 31 Mycotoxins with Xanthine Oxidase: Alternariol, Alternariol-3-Sulfate, and α-Zearalenol Are Allosteric Inhibitors of the Enzyme.

11. Testing Serum Albumins and Cyclodextrins as Potential Binders of the Mycotoxin Metabolites Alternariol-3-Sulfate, Alternariol-9-Monomethylether and Alternariol-9-Monomethylether-3-Sulfate.

12. The Structural Effects of Phosphorylation of Protein Arginine Methyltransferase 5 on Its Binding to Histone H4.

13. Binding Networks Identify Targetable Protein Pockets for Mechanism-Based Drug Design.

14. Exploration of Somatostatin Binding Mechanism to Somatostatin Receptor Subtype 4.

15. Prerequisite Binding Modes Determine the Dynamics of Action of Covalent Agonists of Ion Channel TRPA1.

16. Determination of Ligand Binding Modes in Hydrated Viral Ion Channels to Foster Drug Design and Repositioning.

18. Effects of Chrysin and Its Major Conjugated Metabolites Chrysin-7-Sulfate and Chrysin-7-Glucuronide on Cytochrome P450 Enzymes and on OATP, P-gp, BCRP, and MRP2 Transporters.

19. Molecular Structure, Binding Affinity, and Biological Activity in the Epigenome.

20. Testing the Pharmacokinetic Interactions of 24 Colonic Flavonoid Metabolites with Human Serum Albumin and Cytochrome P450 Enzymes.

21. Synthesis of Spin-Labelled Bergamottin: A Potent CYP3A4 Inhibitor with Antiproliferative Activity.

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