Enhanced sampling molecular dynamics simulations correctly predict the diverse activities of a series of stiff-stilbene G-quadruplex DNA ligands

Chemistry

• Ligand 100%
• Structure 41%
• Simulation 25%
• Sampling 16%
• Molecule 16%
• Deoxyribonucleic Acid 16%
• Stilbene 16%
• Concentration 8%
• Potential 8%
• Engineering Process 8%
• Number 8%
• Device 8%
• Equilibrium 8%
• Kd 8%

Biochemistry, Genetics and Molecular Biology

• Molecular Dynamics 50%
• Development 33%
• Sampling 16%
• Dynamics 16%
• Molecule 16%
• Circular Dichroism 16%
• DNA 16%
• Probe 16%
• Nuclear Magnetic Resonance Spectroscopy 16%
• Metadynamic 16%
• Electric Potential 8%
• Drive 8%
• Experiment 8%
• Comprehension 8%
• Binding Affinity 8%
• Ligand Binding 8%

Pharmacology, Toxicology and Pharmaceutical Science

• Ligand 100%
• Stilbene 16%
• Guanine Quadruplex 16%
• Enalapril Maleate 8%
• DNA 8%