...
  • 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>Journal de Chimie Physique et de Physico-Chimie Biologique >An approximate procedure for the calculation of van der Waals and solvent-accessible surfaces areas; computing Gibbs free energies of hydration
【24h】

An approximate procedure for the calculation of van der Waals and solvent-accessible surfaces areas; computing Gibbs free energies of hydration

机译：计算范德华力和溶剂可及表面积的近似程序;计算水化的吉布斯自由能

获取原文
获取原文并翻译 | 示例
           
页面导航
  • 摘要
  • 著录项
  • 相似文献
  • 相关主题

摘要

Both geometrical and analytical steps of the new ASC procedure for the approximate computation of molecular van der Waals and solvent-accessible surface areas, were calibrated. The assigned objective was to determine best fit accurate surface values for a representative set of molecular structures. Molecular surfaces, partial atomic surfaces, as also the gradients describing surface changes as a function of atomic displacements are analytically described. After the validation of the ASC model, an endeavour was made to correlate experimental Gibbs free energies of hydration with partial atomic surfaces. A satisfactory correlation was obtained for a large set of organic compounds, provided that #sigma# and #pi# surface elements are introduced in addition to the traditional differentiation into polar and non-polar partial atomic surfaces.
机译：校准了用于近似计算分子范德华力和溶剂可及表面积的新ASC程序的几何步骤和分析步骤。分配的目标是确定一组代表性分子结构的最佳拟合精确表面值。分析性地描述了分子表面，部分原子表面以及描述表面变化作为原子位移函数的梯度。在验证了ASC模型之后，我们努力将水化实验的吉布斯自由能与部分原子表面相关联。如果除了传统的区分极性和非极性部分原子表面之外还引入了＃sigma＃和＃pi＃表面元素，就可以获得大量有机化合物的令人满意的相关性。

著录项

相似文献

  • 外文文献
  • 中文文献
  • 专利
获取原文

客服邮箱：kefu@zhangqiaokeyan.com

京公网安备：11010802029741号 ICP备案号：京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有

  • 客服微信

  • 服务号