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SAMPL2 and continuum modeling

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Abstract

An account is given of our contributions to the SAMPL2 challenge for vacuum-water transfer energies. These contributions include different charge sets and radii used with Poisson–Boltzmann continuum theory applied to a single low-energy conformation. A rationale for this approach is given, including a summary of what we have learnt over previous SAMPL events. The results strongly suggest the need for new and repeated experimental measurements, both to clarify what appears to be experimental discrepancies in older measurements and to advance the field in a statistically sound manner.

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Authors and Affiliations

  1. OpenEye Scientific Software, Inc, Santa Fe, NM, 87508, USA

    Anthony Nicholls & Stanislaw Wlodek

  2. AstraZeneca Pharmaceuticals, Mereside, Macclesfield, SK10 4TF, Cheshire, UK

    J. Andrew Grant

Authors
  1. Anthony Nicholls
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  2. Stanislaw Wlodek
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  3. J. Andrew Grant
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Correspondence to Stanislaw Wlodek.

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Nicholls, A., Wlodek, S. & Grant, J.A. SAMPL2 and continuum modeling. J Comput Aided Mol Des 24, 293–306 (2010). https://doi.org/10.1007/s10822-010-9334-8

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