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

International journal of molecular sciences, 2024-05, Vol.25 (11), p.5945

2024

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Construction of Histone–Protein Complex Structures by Peptide Growing

International journal of molecular sciences, 2023-09, Vol.24 (18), p.13831

2023

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

International journal of molecular sciences, 2020-06, Vol.21 (11), p.4134

2020

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

International journal of molecular sciences, 2023-07, Vol.24 (14), p.11784

2023

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

Physical chemistry chemical physics : PCCP, 2023-11, Vol.25 (46), p.31714-31725

2023

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Enthalpic Classification of Water Molecules in Target–Ligand Binding

Journal of chemical information and modeling, 2024-08, Vol.64 (16), p.6583-6595

2024

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Exploration of Somatostatin Binding Mechanism to Somatostatin Receptor Subtype 4

International journal of molecular sciences, 2022-06, Vol.23 (13), p.6878

2022

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

Journal of chemical information and modeling, 2021-08, Vol.61 (8), p.4011-4022

2021

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

International journal of molecular sciences, 2022-09, Vol.23 (19), p.11316

2022

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

International journal of molecular sciences, 2022-07, Vol.23 (13), p.7313

2022

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

International journal of molecular sciences, 2022-11, Vol.23 (22), p.14353

2022

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

International journal of molecular sciences, 2020-01, Vol.21 (2), p.508

2020

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

Toxins, 2023-03, Vol.15 (4), p.250

2023

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

Pharmaceuticals (Basel, Switzerland), 2021-09, Vol.14 (10), p.988

2021

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

Frontiers in physiology, 2023-06, Vol.14, p.1180896-1180896

2023

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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

Biomolecules (Basel, Switzerland), 2023-04, Vol.13 (5), p.755

2023

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

Frontiers in pharmacology, 2024-08, Vol.15, p.1461355

2024

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The role of water in ligand binding

Current opinion in structural biology, 2021-04, Vol.67, p.1-8

2021

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

Biomolecules (Basel, Switzerland), 2020-03, Vol.10 (3), p.409

2020

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Serum albumin binding studies on antiproliferative cyclic C5-curcuminoid derivatives using spectroscopic methods and molecular modelling

Journal of molecular structure, 2023-09, Vol.1287, p.135761, Article 135761

2023

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Interaction of Fumonisin B1, IN/I-Palmitoyl-Fumonisin B1, 5-IO/I-Palmitoyl-Fumonisin B1, and Fumonisin B4 Mycotoxins with Human Serum Albumin and Their Toxic Impacts on Zebrafish Embryos

Biomolecules (Basel, Switzerland), 2023-04, Vol.13 (5)

2023

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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

Drug metabolism and disposition, 2020-10, Vol.48 (10), p.1064-1073

2020

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Albumin Binding Studies on Antiproliferative Cyclic C5-Curcuminoid Derivatives Using Spectroscopic Methods

SSRN Electronic Journal

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

Construction of Histone–Protein Complex Structures by Peptide Growing

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

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

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

Enthalpic Classification of Water Molecules in Target–Ligand Binding

Exploration of Somatostatin Binding Mechanism to Somatostatin Receptor Subtype 4

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

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

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

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

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

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

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

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

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

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

The role of water in ligand binding

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

Serum albumin binding studies on antiproliferative cyclic C5-curcuminoid derivatives using spectroscopic methods and molecular modelling

Interaction of Fumonisin B1, IN/I-Palmitoyl-Fumonisin B1, 5-IO/I-Palmitoyl-Fumonisin B1, and Fumonisin B4 Mycotoxins with Human Serum Albumin and Their Toxic Impacts on Zebrafish Embryos

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

Albumin Binding Studies on Antiproliferative Cyclic C5-Curcuminoid Derivatives Using Spectroscopic Methods

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