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Publications by Shuhua Shi
Probing Difference in Binding Modes of Inhibitors to MDMX by Molecular Dynamics Simulations and Different Free Energy Methods
PLoS ONE
Multidisciplinary
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Investigations on Binding Pattern of Kinase Inhibitors With PPARγ: Molecular Docking, Molecular Dynamic Simulations, and Free Energy Calculation Studies
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Insights Into the Complex Formed by Matrix Metalloproteinase-2 and Alloxan Inhibitors: Molecular Dynamics Simulations and Free Energy Calculations
PLoS ONE
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Analysis of Α4 Β1integrin Specific Antagonists Binding Modes: Structural Insights by Molecular Docking, Molecular Dynamics and Linear Interaction Energy Method for Free Energy Calculations
Journal of the Brazilian Chemical Society
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Insights to the Binding of a Selective Adenosine A3 Receptor Antagonist Using Molecular Dynamics Simulations, Binding Free Energy Calculations and Mutagenesis
Insights to the Binding of a Selective Adenosine A3 Receptor Antagonist Using Molecular Dynamics Simulations, Binding Free Energy Calculations and Mutagenesis
Quantifying Protein-Protein Binding Energy and Entropy Using Molecular Dynamics Simulations
Biophysical Journal
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Spotting the Difference in Molecular Dynamics Simulations of Biomolecules
Journal of Chemical Physics
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Capturing RNA Folding Free Energy With Coarse-Grained Molecular Dynamics Simulations
Scientific Reports
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Multistep Drug Intercalation: Molecular Dynamics and Free Energy Studies of the Binding of Daunomycin to DNA
Journal of the American Chemical Society
Biochemistry
Colloid
Catalysis
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