Potential of Mean Force for the Isomerization of DMF in Aqueous Solution: A Monte Carlo QM/MM Simulation Study

Keyphrases

• Simulation Study 100%
• Quantum Mechanical 100%
• Isomerization 100%
• Aqueous Solution 100%
• Monte Carlo 100%
• Potential of Mean Force 100%
• Mechanical Simulation 100%
• Dimethylformamide 100%
• Transition State 50%
• Activation Free Energy 50%
• Solvation 25%
• Monte Carlo Simulation 25%
• Gas Phase 25%
• Dipole Moment 25%
• Mechanical Potential 25%
• Solvent Effect 25%
• Peptide Bond 25%
• Rotamers 25%
• N,N-dimethylformamide 25%
• Empirical Potential Function 25%
• NMR Measurements 25%
• Carbon Tetrachloride 25%
• Fluid Simulation 25%
• N,N-dimethylacetamide 25%
• Gas Phase NMR 25%
• Pure Liquid 25%

Chemistry

• Transition State 100%
• Isomerization 100%
• Free Energy of Activation 100%
• Aqueous Solution 100%
• Solvation 50%
• Dipole Moment 50%
• Ground State 50%
• Solvent Effect 50%
• Monte Carlo Method 50%
• N,N-Dimethylformamide 50%
• Carbon Tetrachloride 50%
• N,N-Dimethylacetamide 50%
• Rotamer 50%
• Gas-Phase NMR 50%

Chemical Engineering

• Dimethylformamide 100%
• Free Energy 40%