Predicting binding affinities of host-guest systems in the SAMPL3 blind challenge: the performance of relative free energy calculations

INIS

• errors 100%
• roots 83%
• simulation 66%
• free energy 66%
• thermodynamics 50%
• host 33%
• molecules 33%
• affinity 33%
• prediction 16%
• comparative evaluations 16%
• yields 16%
• range 16%
• concentration 16%
• competition 16%
• performance 16%
• sampling 16%
• molecular dynamics method 16%
• solvation 16%
• buffers 16%

Chemistry

• Error 100%
• Gibbs Free Energy 66%
• Thermodynamics 50%
• Simulation 50%
• Kd 33%
• Procedure 33%
• Organic Molecule 16%
• Solvation 16%
• Buffer Solution 16%
• Cucurbituril 16%
• Reaction Yield 16%
• Concentration 16%
• Molecule 16%
• Sampling 16%
• Molecular Dynamics 16%