QM and QM/MM studies of uranyl fluorides in the gas and aqueous phases and in the hydrophobic cavities of tetrabrachion

Keyphrases

• Gas Phase 100%
• QM-MM 100%
• Aqueous Phase 100%
• Hydrophobic Cavity 100%
• Uranyl Fluoride 100%
• Structural Properties 60%
• Uranyl 60%
• Axial Channel 60%
• Electronic Properties 40%
• Leucine 40%
• Uranyl Complexes 40%
• Coiled-coil Proteins 40%
• Right-handed Coiled Coil 40%
• All-electron Basis Sets 40%
• Cisplatin 20%
• Anticancer Drugs 20%
• Electronic Structure 20%
• Density Functional 20%
• Conductor-like Screening Model for Real Solvents (COSMO-RS) 20%
• Hydrogen Peroxide 20%
• Water Molecule 20%
• Geometrical Parameters 20%
• Steric Interactions 20%
• Property Structure 20%
• Alkyl Chain 20%
• Terminal End 20%
• Steric Effect 20%
• Pseudopotential 20%
• Multiple Orientations 20%
• Pentacoordinate 20%
• Second Coordination Sphere 20%
• Gas-phase Structure 20%
• Energy Analysis 20%
• Fluoride Ligand 20%
• Structural Electronics 20%
• Phase Calculation 20%
• Docking Technique 20%
• Complex Orientation 20%
• Relativistic Pseudopotentials 20%

Chemistry

• Electronic Property 100%
• Isoleucine Residue 100%
• Pseudopotential 100%
• Electronic State 50%
• Ammonia 50%
• Steric Effect 50%
• Coordination Sphere 50%
• Hybrid QM/MM 50%
• Cisplatin 50%

Biochemistry, Genetics and Molecular Biology

• Coiled Coil 100%
• Isoleucine 100%
• Conformation 50%
• N-Terminus 50%
• Anticancer 50%
• Cisplatin 50%