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Mechanism of HER2 in breast cancer.

Journal: Scientific Reports

Article Title: Machine learning-driven drug repurposing for HER2-positive breast cancer

doi: 10.1038/s41598-026-45361-z

Figure Lengend Snippet: Mechanism of HER2 in breast cancer.

Article Snippet: Fig. 7 Molecular Dynamics of Timolol maleate complex with wild-type HER2 protein for 1000ns simulation ( a ) RMSD, ( b ) RMSF, ( c ) Protein-Ligand Contacts, and ( d ) Ligand-Protein Contacts.

Techniques:

2D and 3D amino acid interactions of the top 5 selected ligands complexed with the wild HER2 protein (7PCD).

Journal: Scientific Reports

Article Title: Machine learning-driven drug repurposing for HER2-positive breast cancer

doi: 10.1038/s41598-026-45361-z

Figure Lengend Snippet: 2D and 3D amino acid interactions of the top 5 selected ligands complexed with the wild HER2 protein (7PCD).

Article Snippet: Fig. 7 Molecular Dynamics of Timolol maleate complex with wild-type HER2 protein for 1000ns simulation ( a ) RMSD, ( b ) RMSF, ( c ) Protein-Ligand Contacts, and ( d ) Ligand-Protein Contacts.

Techniques:

2D and 3D amino acid interactions of the top 5 selected ligands complexed with the mutated HER2 protein (8U8X).

Journal: Scientific Reports

Article Title: Machine learning-driven drug repurposing for HER2-positive breast cancer

doi: 10.1038/s41598-026-45361-z

Figure Lengend Snippet: 2D and 3D amino acid interactions of the top 5 selected ligands complexed with the mutated HER2 protein (8U8X).

Article Snippet: Fig. 7 Molecular Dynamics of Timolol maleate complex with wild-type HER2 protein for 1000ns simulation ( a ) RMSD, ( b ) RMSF, ( c ) Protein-Ligand Contacts, and ( d ) Ligand-Protein Contacts.

Techniques:

Molecular Dynamics of Timolol maleate complex with wild-type HER2 protein for 1000ns simulation ( a ) RMSD, ( b ) RMSF, ( c ) Protein-Ligand Contacts, and ( d ) Ligand-Protein Contacts.

Journal: Scientific Reports

Article Title: Machine learning-driven drug repurposing for HER2-positive breast cancer

doi: 10.1038/s41598-026-45361-z

Figure Lengend Snippet: Molecular Dynamics of Timolol maleate complex with wild-type HER2 protein for 1000ns simulation ( a ) RMSD, ( b ) RMSF, ( c ) Protein-Ligand Contacts, and ( d ) Ligand-Protein Contacts.

Article Snippet: Fig. 7 Molecular Dynamics of Timolol maleate complex with wild-type HER2 protein for 1000ns simulation ( a ) RMSD, ( b ) RMSF, ( c ) Protein-Ligand Contacts, and ( d ) Ligand-Protein Contacts.

Techniques:

Molecular Dynamics of Timolol maleate complex with mutated type HER2 protein for 1000ns simulation ( a ) RMSD, ( b ) RMSF, ( c ) Protein-Ligand Contacts & ( d ) Ligand-Protein Contacts.

Journal: Scientific Reports

Article Title: Machine learning-driven drug repurposing for HER2-positive breast cancer

doi: 10.1038/s41598-026-45361-z

Figure Lengend Snippet: Molecular Dynamics of Timolol maleate complex with mutated type HER2 protein for 1000ns simulation ( a ) RMSD, ( b ) RMSF, ( c ) Protein-Ligand Contacts & ( d ) Ligand-Protein Contacts.

Article Snippet: Fig. 7 Molecular Dynamics of Timolol maleate complex with wild-type HER2 protein for 1000ns simulation ( a ) RMSD, ( b ) RMSF, ( c ) Protein-Ligand Contacts, and ( d ) Ligand-Protein Contacts.

Techniques: