Interfacial hydration, dynamics and electron transfer: Multi-scale et modeling of the transient [myoglobin, cytochrome b₅] complex

Keyphrases

• All-atom 10%
• Atomic Level 10%
• Binding Energy 10%
• Brownian Dynamics 20%
• Charge Reversal 10%
• Constrained Molecular Dynamics 10%
• Cytochrome b5 100%
• Docking Protocol 10%
• Double Roles 10%
• Dynamic Calculation 10%
• Dynamic Docking 20%
• Dynamic Transfer 100%
• Electron Transfer 100%
• Electron Transfer Mechanism 10%
• Electron Transfer System 10%
• Electron Tunneling 10%
• Electron Tunneling Pathways 10%
• Ferrier 10%
• Heme 30%
• Hydration Dynamics 100%
• Initial Ensemble 10%
• Interface Remodeling 10%
• Interfacial Water Structure 100%
• Matrix Elements 10%
• Molecular Dynamics Simulation 20%
• Multiple Sites 10%
• Myoglobin 100%
• Myoglobin States 10%
• Negatively Charged 10%
• Path Analysis 10%
• Propionate 10%
• Protein-protein Interface 20%
• Reactive Zone 10%
• Repulsion 10%
• Triple mutant 10%
• Tunneling Barrier 10%
• Tunneling Pathways 10%
• Water Molecule 10%
• Water Play 10%
• Water Structure 10%

Chemistry

• Brownian Dynamics 18%
• Cytochrome B5 100%
• Electron Transport 100%
• formation 9%
• Free Energy 9%
• Heme 27%
• Molecular dynamics simulation 18%
• Myoglobin 100%
• Rate Constant 9%
• Statistical Ensemble 45%
• Transfer Process 9%

Biochemistry, Genetics and Molecular Biology

• Computer Simulation 18%
• Conformation 9%
• Cytochrome B5 100%
• Dynamics 100%
• Electron Transport 100%
• Myoglobin 100%
• Wild Type 9%