Free Energy Calculations by Molecular Dynamics: Caffeine in Water


In this contribution, the comparison of two methods to compute free energies of solvation/hydration of caffeine in water is given. Nowadays, the estimation of free energies using molecular simulation techniques has... [ view full abstract ]


  1. Carmelo Herdes (University of Bath)

Topic Areas

Advances in molecular simulation , Challenges and advances in fluid phase equilibria


P1 » Poster Session I & Evening Reception (18:30 - Tuesday, 5th September, John McIntyre Conference Centre )

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