title: Crystal Structure Prediction from First Principles: The Crystal Structures of Glycine.
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.
authors.affiliation: 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.
authors.forename: Albert M
authors.initials: AM
authors.lastname: Lund
authors.affiliation: Departamento de Física, and Ifiba (CONICET) Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, Pab. I (1428), Buenos Aires, Argentina.
authors.forename: Gabriel I
authors.initials: GI
authors.lastname: Pagola
authors.affiliation: Center for High Performance Computing, University of Utah, 155 South 1452 East Room 405, Salt Lake City, UT 84112-0190, US.
authors.forename: Anita M
authors.initials: AM
authors.lastname: Orendt
authors.affiliation: Departamento de Física, and Ifiba (CONICET) Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, Pab. I (1428), Buenos Aires, Argentina.
authors.forename: Marta B
authors.initials: MB
authors.lastname: Ferraro
authors.affiliation: 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.
authors.forename: Julio C
authors.initials: JC
authors.lastname: Facelli
keywords: Crystal Structure Prediction; DFT-D; glycine; polymorphs
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