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hsiao ching yang

Hsiao-Ching Yang’s Lab

Light & Life Science

Areas & Topics

Structure-Dynamics-Function in Enzyme Mechanochemical Regulations and Computer-Aided Drug Discovery

1. “Temperature Effect on Water Dynamics in Tetramer Phosphofructokinase Matrix and the Super-Arrhenius Respiration Rate”, Scientific Reports 2020, 1-14.

2. “Could Chemical Reaction at the Molecular Level Show Distinction between Two Liquid-Water States? Study of the Excited-State Water-Catalyzed Proton Transfer Reaction Provides a Clue”, J. Phys. Chem. Lett. 2020, 11, 9468-9475.

3. “Substrate Channeling of Prostaglandin H2 on the Stereochemical Control of a Cascade Cyclization Route” , ACS catalysis 2018, 8, 2534-2545

4. “Probing the Interaction between Prostacyclin Synthase and Prostaglandin H2 Analogues or Inhibitors via Combination of Resonance Raman Spectroscopy and Molecular Dynamics Simulation Approaches” ,J. Am. Chem. Soc. 2011, 133 (46), 18870–18879.

Integrating Innovated Methodologies of Computational Chemical Dynamics and Biomolecular Small Angle Scattering and Imaging

1. “Probing Interactions between Metal–Organic Frameworks and Freestanding Enzymes in a Hollow Structure.”, Nano Lett. 2020, 209, 6630–6635.

2. “Molecular Dynamics Simulation Combined with small-angle X-ray/Neutron Scattering Defining Solution State Protein Structures”, Journal of the Chinese Chemical Society 2020, accepted

3. “Homology Modeling and Molecular Dynamics Simulation Combined with X-ray Solution Scattering Defining Protein Structures of Thromboxane and Prostacyclin Synthases” ,

J. Phys. Chem. B 2017, 121, 11229-11240

Probing Water Coupled Protein Dynamics and Water Micro-solvation in Metalloenzyme (Porphyrin) Catalysis

1. “Probing Interactions between Metal–Organic Frameworks and Freestanding Enzymes in a Hollow Structure.”, Nano Lett. 2020, 209, 6630–6635.

2. “Probing Water Micro-solvation in Proteins by Water Catalyzed Proton Transfer Tautomerism” Nature Communication, 2013, Nature Communication 2013, 4, 2611

3. “Probing Ligand Binding to Thromboxane Synthase” Biochemistry 2013, 52, 1113

4. “Probing the Interaction between Prostacyclin Synthase and Prostaglandin H2 Analogues or Inhibitors via Combination of Resonance Raman Spectroscopy and Molecular Dynamics Simulation Approaches” J. Am. Chem. Soc. 2011, 133 (46), 18870–18879.

Conputational Chemical Dynamics of Metallo Carbene Olefin Metathesis

1. “Carbene Rotamer Switching Explains the Reverse Trans Effect in Forming the Grubbs Second-Generation Olefin Metathesis Catalyst” Organometallics, 2011, 30, 4196.

(This work was also reported by Science Editors’ Choice highlight [Science, 2011, 333, 500] and

[C & E News, 2011, 89, 39] )

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