Advertisement

Browse Subject Areas

?

Click through the PLOS taxonomy to find articles in your field.

For more information about PLOS Subject Areas, click here.

Molecular docking

Coarse-Grained/Molecular Mechanics of the TAS2R38 Bitter Taste Receptor: Experimentally-Validated Detailed Structural Prediction of Agonist Binding

Alessandro Marchiori, Luciana Capece, [ ... ], Wolfgang Meyerhof

Substrate Specificity Provides Insights into the Sugar Donor Recognition Mechanism of O-GlcNAc Transferase (OGT)

Xiaofeng Ma, Pi Liu, [ ... ], Lianwen Zhang

A Combination of Receptor-Based Pharmacophore Modeling & QM Techniques for Identification of Human Chymase Inhibitors

Mahreen Arooj, Sugunadevi Sakkiah, [ ... ], Keun Woo Lee

Molecular Modeling Study for Inhibition Mechanism of Human Chymase and Its Application in Inhibitor Design

Mahreen Arooj, Songmi Kim, [ ... ], Keun Woo Lee

Prospecting for Novel Plant-Derived Molecules of Rauvolfia serpentina as Inhibitors of Aldose Reductase, a Potent Drug Target for Diabetes and Its Complications

Shivalika Pathania, Vinay Randhawa, Ganesh Bagler

Discovery of the Inhibitory Effect of a Phosphatidylinositol Derivative on P-Glycoprotein by Virtual Screening Followed by In Vitro Cellular Studies

Xavier Lucas, Silke Simon, Rolf Schubert, Stefan Günther

An Innovative Strategy for Dual Inhibitor Design and Its Application in Dual Inhibition of Human Thymidylate Synthase and Dihydrofolate Reductase Enzymes

Mahreen Arooj, Sugunadevi Sakkiah, Guang ping Cao, Keun Woo Lee

Toll-Like Receptor 7 Agonists: Chemical Feature Based Pharmacophore Identification and Molecular Docking Studies

Hui Yu, Hongwei Jin, [ ... ], Yongchun Yu

Identification of Inhibitor Binding Site in Human Sirtuin 2 Using Molecular Docking and Dynamics Simulations

Sugunadevi Sakkiah, Mahreen Arooj, [ ... ], Keun Woo Lee

Substrate Recognition and Motion Mode Analyses of PFV Integrase in Complex with Viral DNA via Coarse-Grained Models

Jianping Hu, Ming Liu, Dianyong Tang, Shan Chang

Inhibition of P-Glycoprotein by HIV Protease Inhibitors Increases Intracellular Accumulation of Berberine in Murine and Human Macrophages

Weibin Zha, Guangji Wang, [ ... ], Huiping Zhou

Activation of Hydrogen Peroxide to Peroxytetradecanoic Acid Is Responsible for Potent Inhibition of Protein Tyrosine Phosphatase CD45

Alicja Kuban-Jankowska, Jack A. Tuszynski, [ ... ], Michal Wozniak

Identification of Novel Piperazinylquinoxaline Derivatives as Potent Phosphoinositide 3-Kinase (PI3K) Inhibitors

Peng Wu, Yi Su, [ ... ], Yongzhou Hu

Advertisement

Create a weekly email alert for: Molecular docking

You can change these options by clicking profile then "Alerts and Notifications"