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Study of Intermolecular Interactions Using Crystal Structure Database as Reference: A Preliminary Report on the Adjustment of Van Der Waals Constants

  • Eiji Ōsawa
  • Hitoshi Gotō
  • Takako Sugiki
  • Keisuke Imai

Abstract

The Cambridge Structure Database (CSD) of X-ray crystal structures1 provides an immense treasurehouse of non-covalent intermolecular interactions. One way of making wise use of the unprecedented situation that more than 120,000 high-quality data on the crystal packing of molecular solids can be readily retrieved at our fingertips will be to re-formulate potential functions of van der Waals and other weak intermolecular interactions adopted in the empirical molecular mechanics schemes by using CSD as the reference. In spite of the high research activities aimed at improving potential functions for molecular dynamics, Monte Carlo calculations, and other atomistic simulations of chemical phenomena, the crystal structure approach has, to our knowledge, never been adopted. The use of high-level ab initio computational results as the standard has been eagerly pursued for the past decade,2 and proved effective in constructing force fields for dynamic phenomena such as chemical reactions.3 However, a large enough reference dataset with high enough accuracy is yet to appear. It should be recalled that molecular orbital calculations are by no means the most suitable method for describing weak intermolecular interactions.

Keywords

Genetic Algorithm Reference Dataset Of39 Crystal Genetic Algorithm Parameter Of39 Crystal Structure 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

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Copyright information

© Springer Science+Business Media New York 1998

Authors and Affiliations

  • Eiji Ōsawa
    • 1
  • Hitoshi Gotō
    • 2
  • Takako Sugiki
    • 1
  • Keisuke Imai
    • 3
  1. 1.Department of Knowledge-based Information Engineering Faculty of EngineeringToyohashi University of TechnologyTempaku-cho Toyohashi 441Japan
  2. 2.Institute for Chemical Reaction ScienceTohoku UniversityAoba-ku SendaiJapan
  3. 3.Exploratory Research Laboratories Fujisawa Pharmaceutical Co., Ltd.Tsukuba IbarakiJapan

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