König, Gerhard Research Department Thiel, Max-Planck-Institut für Kohlenforschung, Max Planck Society;
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Tofoleanu, F., Lee, J., Pickard, F. C., König, G., Huang, J., Baek, M., Seok, C., & Brooks, B. R. (2017). Absolute binding free energies for octa-acids and guests in SAMPL5. Journal of Computer-Aided Molecular Design, 31(1), 107-118. doi:10.1007/s10822-016-9965-5.