Development of GB/SA model with MMFF94s for the calculation of logP values.

DOI

Bibliographic Information

Other Title
  • MMFF94sとGB/SAモデルを用いたlogP値計算手法の開発

Description

The log of the equilibrium constant for partitioning a solute between octanol and water (logP) is a leading term in many quantitative structure-activity relationships (QSAR). The logP can be evaluated by the difference of solvation energies between in water and in octanol. The continuum solvation model have been widely used for the estimation of solvation energy in water. In this study, we coded the GB/SA calculation using Merck Molecular Force Field (MMFF94s) charges and van der Waals radii. And the parameter sets for water and n-ocatnol are optimized to reproduce the experimental logP values. We will discuss the accuracy and usefulness of the logP calculations using GB/SA model with MMFF94s.

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Keywords

Details 詳細情報について

  • CRID
    1390001205736372224
  • NII Article ID
    130004574920
  • DOI
    10.11545/ciqs.2006.0.jp15.0
  • Data Source
    • JaLC
    • CiNii Articles
  • Abstract License Flag
    Disallowed

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