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Lund AM, Pagola GI, Orendt AM, et al. Crystal Structure Prediction from First Principles: The Crystal Structures of Glycine. Chem Phys Lett. 2015;626:20-24doi: 10.1016/j.cplett.2015.03.015.
Lund, A. M., Pagola, G. I., Orendt, A. M., Ferraro, M. B., & Facelli, J. C. (2015). Crystal Structure Prediction from First Principles: The Crystal Structures of Glycine. Chemical physics letters, 62620-24. https://doi.org/10.1016/j.cplett.2015.03.015
Lund, Albert M, et al. "Crystal Structure Prediction from First Principles: The Crystal Structures of Glycine." Chemical physics letters vol. 626 (2015): 20-24. doi: https://doi.org/10.1016/j.cplett.2015.03.015
Lund AM, Pagola GI, Orendt AM, Ferraro MB, Facelli JC. Crystal Structure Prediction from First Principles: The Crystal Structures of Glycine. Chem Phys Lett. 2015 Apr 17;626:20-24. doi: 10.1016/j.cplett.2015.03.015. PMID: 25843964; PMCID: PMC4379511.
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Chem Phys Lett. 2015 Apr 17;626:20-24. doi: 10.1016/j.cplett.2015.03.015.

Crystal Structure Prediction from First Principles: The Crystal Structures of Glycine.

Chemical physics letters

Albert M Lund, Gabriel I Pagola, Anita M Orendt, Marta B Ferraro, Julio C Facelli

Affiliations

  1. Department of Chemistry, University of Utah, 155 South 1452 East Room 405, Salt Lake City, UT 84112-0190, US ; Center for High Performance Computing, University of Utah, 155 South 1452 East Room 405, Salt Lake City, UT 84112-0190, US.
  2. Departamento de Física, and Ifiba (CONICET) Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, Pab. I (1428), Buenos Aires, Argentina.
  3. Center for High Performance Computing, University of Utah, 155 South 1452 East Room 405, Salt Lake City, UT 84112-0190, US.
  4. Center for High Performance Computing, University of Utah, 155 South 1452 East Room 405, Salt Lake City, UT 84112-0190, US ; Department of Biomedical Informatics, University of Utah, 155 South 1452 East Room 405, Salt Lake City, UT 84112-0190, US.

PMID: 25843964 PMCID: PMC4379511 DOI: 10.1016/j.cplett.2015.03.015

Abstract

Here we present the results of our unbiased searches of glycine polymorphs obtained using the Genetic Algorithms search implemented in Modified Genetic Algorithm for Crystals coupled with the local optimization and energy evaluation provided by Quantum Espresso. We demonstrate that it is possible to predict the crystal structures of a biomedical molecule using solely first principles calculations. We were able to find all the ambient pressure stable glycine polymorphs, which are found in the same energetic ordering as observed experimentally and the agreement between the experimental and predicted structures is of such accuracy that the two are visually almost indistinguishable.

Keywords: Crystal Structure Prediction; DFT-D; glycine; polymorphs

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