The catalytic machinery of rhomboid proteases: Combined MD and QM simulations

Keyphrases

• Molecular Dynamics Simulation 100%
• Catalytic Machinery 100%
• GlpG 100%
• Rhomboid Protease 100%
• QM Simulation 100%
• Lipids 40%
• Complex Formation 40%
• Michaelis Complex 40%
• Deprotonation 40%
• Tetrahedral Complexes 40%
• Activation Barrier 40%
• Catalytic Residues 40%
• Membrane Protein 20%
• Active Sites 20%
• Nucleophilic Attack 20%
• Catalytic Activity 20%
• Escherichia Coli 20%
• Transmembrane Region 20%
• Eukaryotic Organisms 20%
• Quantum Mechanics Calculations 20%
• Diad 20%
• Protonation State 20%
• Water Exposure 20%
• Ion Pairs 20%
• Ligand Binding 20%
• Tautomeric Forms 20%
• Prokaryotic Organisms 20%
• Serine Protease 20%
• Membrane Environment 20%
• Protonation 20%
• Dynamic Mechanics 20%
• Catalytic Dyad 20%
• General Acid-base Catalysis 20%
• Computational Protocol 20%
• Molecular Dynamics 20%
• PK a 20%

Biochemistry, Genetics and Molecular Biology

• Rhomboid Protease 100%
• Lipid 66%
• Protonation 66%
• Complex Formation 66%
• Deprotonation 66%
• Active Site 33%
• Ligand Binding 33%
• Nucleophilicity 33%
• Diad 33%
• Enzyme 33%
• Dynamics 33%
• Escherichia coli 33%
• Quantum Mechanics 33%
• Transmembrane Protein 33%
• Serine Protease 33%