Oxoanion binding by guanidiniocarbonylpyrrole cations in water: A combined DFT and MD investigation

Engineering & Materials Science

• Molecular mechanics 100%
• Coulomb interactions 99%
• Binding energy 99%
• Nucleic acids 91%
• Hydrogen bonds 86%
• Ligands 83%
• Molecular structure 81%
• Water treatment 78%
• Positive ions 77%
• Molecular dynamics 70%
• Discrete Fourier transforms 68%
• Enthalpy 63%
• Molecules 61%
• Proteins 57%
• Substrates 44%
• Set theory 40%
• Water 33%

Chemistry

• Oxoanion 87%
• Cation 36%
• Free Energy of Binding 26%
• Molecular Mechanic 20%
• Intermolecular Force 18%
• Nucleic Acid 17%
• Enthalpy 16%
• Molecular Dynamics 15%
• Molecular Structure 14%
• Surface Area 13%
• Density Functional Theory 12%
• Hydrogen Bond 12%
• Solvent 9%
• Protein 8%
• Molecule 7%