Predicting hydration free energies with a hybrid QM/MM approach: An evaluation of implicit and explicit solvation models in SAMPL4

INIS

• accounting 10%
• entropy 20%
• evaluation 20%
• free energy 60%
• hybrids 20%
• hydration 40%
• interactions 10%
• mechanics 50%
• molecular dynamics method 10%
• molecules 10%
• performance 10%
• phase space 10%
• potential energy 10%
• quantum mechanics 50%
• roots 40%
• sampling 10%
• simulation 20%
• solutes 30%
• solvation 20%
• solvents 40%
• trajectories 10%
• water 10%
• weight 10%
• yields 10%

Chemistry

• Basis Set 10%
• Conformation 20%
• Entropy 20%
• Gibbs Free Energy 60%
• Molecular Dynamics 20%
• Molecular Mechanic 100%
• Molecule 10%
• Phase Space 10%
• Potential Energy 10%
• Procedure 40%
• Quantum Mechanics 50%
• Reaction Yield 10%
• Sample 10%
• Sampling 10%
• Simulation 20%
• Solute 30%
• Solvation 20%
• Solvent 40%
• Trajectory 10%
• Water Type 10%

Biochemistry, Genetics and Molecular Biology

• Cellular, Subcellular and Molecular Biological Phenomena and Functions 10%
• Conformation 20%
• Electric Potential 10%
• Energy 70%
• Entropy 20%
• Hybrid 20%
• Hydration 40%
• Molecule 10%
• Neglect 10%
• Quantum Mechanics 50%
• Sample 10%
• Sampling 10%
• Solute 30%
• Solvation 20%
• Solvent 40%
• Weight 10%