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Modelling organic crystal structures using distributed multipole and polarizability-based model intermolecular

Sarah L Price1, Maurice Leslie, Gareth W A Welch

  • 1Department of Chemistry, 20 Gordon Street, London WC1H 0AJ, UK. s.l.price@ucl.ac.uk

Physical Chemistry Chemical Physics : PCCP
|July 8, 2010
PubMed
Summary
This summary is machine-generated.

This study introduces DMACRYS, a crystal structure prediction program for pharmaceuticals. It accurately models intermolecular forces, aiding in the development of new materials and drug discovery.

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Area of Science:

  • Computational Chemistry
  • Materials Science
  • Crystallography

Background:

  • Accurate crystal structure prediction is crucial for pharmaceutical development.
  • Predicting crystal structures requires efficient energy calculations and high accuracy.
  • Existing methods face challenges in precisely calculating polymorphic energy differences.

Purpose of the Study:

  • To introduce DMACRYS, a crystal lattice simulation program for organic molecule crystal structure prediction.
  • To highlight DMACRYS's suitability for pharmaceutical applications using accurate intermolecular potentials.
  • To demonstrate the program's capability in modeling induction energy contributions.

Main Methods:

  • Utilized anisotropic atom-atom model intermolecular potentials based on intermolecular force theory.
  • Implemented a distributed multipole electrostatic model and anisotropic atom-atom repulsion models.
  • Introduced an accurate model for induction energy using atomic anisotropic dipole polarizability models.

Main Results:

  • DMACRYS optimizes lattice energy, calculates second derivative properties, and estimates free energies.
  • The program successfully models crystal structures and their energy differences, as shown with carbamazepine polymorphs.
  • Accurate calculation of polymorphic energy differences (few kJ mol(-1)) remains demanding.

Conclusions:

  • DMACRYS facilitates comparison of known and hypothetical crystal structures for pharmaceuticals and specialty organic materials.
  • The program serves as a tool to advance the modeling of intermolecular forces in molecular recognition.
  • Precise modeling of intermolecular forces is essential for accurate prediction of crystal properties.