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QM/MM linear response method distinguishes ligand affinities for closely related metalloproteins

Type: Journal Paper

Author : Akash Khandelwal; Stefan Balaz

Year: 2007

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Improved estimation of ligand–macromolecule binding affinities by linear response approach using a combination of multi-mode MD simulation and QM/MM methods

Type: Journal Paper

Author : Akash Khandelwal; Stefan Balaz

Year: 2007

Rigorous Incorporation of Tautomers, Ionization Species, and Different Binding Modes into Ligand-Based and Receptor-Based 3D-QSAR Methods

Type: Journal Paper

Author : Senthil Natesan; Stefan Balaz

Year: 2013

A practical approach to docking of zinc metalloproteinase inhibitors

Type: Journal Paper

Author : Xin Hu; Stefan Balaz; William H Shelver

Publisher: Elsevier Science

Year: 2004

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Binding Affinity Prediction for Ligands and Receptors Forming Tautomers and Ionization Species: Inhibition of Mitogen-Activated Protein Kinase-Activated Protein Kinase 2 (MK2)

Type: Journal Paper

Author : Senthil Natesan; Rajesh Subramaniam; Charles Bergeron; Stefan Balaz

Year: 2012

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Simulation-Based Predictions of Binding Affinities of Matrix Metalloproteinase Inhibitors

Type: Journal Paper

Author : Akash Khandelwal; Viera Lukacova; Daniel M. Kroll; Dogan Çömez; Soumyendu Raha; Stefan Balaz

Year: 2004

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QM/MM linear response method distinguishes ligand affinities for closely related metalloproteins

Improved estimation of ligand–macromolecule binding affinities by linear response approach using a combination of multi-mode MD simulation and QM/MM methods

Rigorous Incorporation of Tautomers, Ionization Species, and Different Binding Modes into Ligand-Based and Receptor-Based 3D-QSAR Methods

A practical approach to docking of zinc metalloproteinase inhibitors

Binding Affinity Prediction for Ligands and Receptors Forming Tautomers and Ionization Species: Inhibition of Mitogen-Activated Protein Kinase-Activated Protein Kinase 2 (MK2)

Simulation-Based Predictions of Binding Affinities of Matrix Metalloproteinase Inhibitors

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QM/MM linear response method distinguishes ligand affinities for closely related metalloproteins

Improved estimation of ligand–macromolecule binding affinities by linear response approach using a combination of multi-mode MD simulation and QM/MM methods

Rigorous Incorporation of Tautomers, Ionization Species, and Different Binding Modes into Ligand-Based and Receptor-Based 3D-QSAR Methods

A practical approach to docking of zinc metalloproteinase inhibitors

Binding Affinity Prediction for Ligands and Receptors Forming Tautomers and Ionization Species: Inhibition of Mitogen-Activated Protein Kinase-Activated Protein Kinase 2 (MK2)

Simulation-Based Predictions of Binding Affinities of Matrix Metalloproteinase Inhibitors