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Journal of Computer-Aided Molecular Design

, Volume 24, Issue 4, pp 293–306 | Cite as

SAMPL2 and continuum modeling

  • Anthony Nicholls
  • Stanislaw WlodekEmail author
  • J. Andrew Grant
Article

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.

Keywords

Solvation Free energy Continuum dielectric 

Supplementary material

10822_2010_9334_MOESM1_ESM.pdb (49 kb)
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10822_2010_9334_MOESM2_ESM.pdb (49 kb)
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10822_2010_9334_MOESM4_ESM.pdb (49 kb)
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10822_2010_9334_MOESM5_ESM.pdb (39 kb)
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10822_2010_9334_MOESM6_ESM.pdb (39 kb)
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Copyright information

© Springer Science+Business Media B.V. 2010

Authors and Affiliations

  • Anthony Nicholls
    • 1
  • Stanislaw Wlodek
    • 1
    Email author
  • J. Andrew Grant
    • 2
  1. 1.OpenEye Scientific Software, IncSanta FeUSA
  2. 2.AstraZeneca PharmaceuticalsMereside, MacclesfieldCheshire, UK

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