Crystal structure prediction from first principles: The crystal structures of glycine
Here we present the results of our unbiased searches of glycine polymorphs obtained using the genetic algorithms search implemented in MGAC, modified genetic algorithm for crystals, coupled with the local optimization and energy evaluation provided by Quantum Espresso. We demonstrate that it is poss...
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2015
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| Acceso en línea: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00092614_v626_n_p20_Lund http://hdl.handle.net/20.500.12110/paper_00092614_v626_n_p20_Lund |
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paper:paper_00092614_v626_n_p20_Lund2023-06-08T14:33:55Z Crystal structure prediction from first principles: The crystal structures of glycine Algorithms Amino acids Calculations Genetic algorithms Ambient pressures Crystal structure prediction Energy evaluation First principles First-principles calculation Local optimizations Modified genetic algorithms Crystal structure Here we present the results of our unbiased searches of glycine polymorphs obtained using the genetic algorithms search implemented in MGAC, 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 © 2015 Elsevier B.V.All rights reserved. 2015 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00092614_v626_n_p20_Lund http://hdl.handle.net/20.500.12110/paper_00092614_v626_n_p20_Lund |
| institution |
Universidad de Buenos Aires |
| institution_str |
I-28 |
| repository_str |
R-134 |
| collection |
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) |
| topic |
Algorithms Amino acids Calculations Genetic algorithms Ambient pressures Crystal structure prediction Energy evaluation First principles First-principles calculation Local optimizations Modified genetic algorithms Crystal structure |
| spellingShingle |
Algorithms Amino acids Calculations Genetic algorithms Ambient pressures Crystal structure prediction Energy evaluation First principles First-principles calculation Local optimizations Modified genetic algorithms Crystal structure Crystal structure prediction from first principles: The crystal structures of glycine |
| topic_facet |
Algorithms Amino acids Calculations Genetic algorithms Ambient pressures Crystal structure prediction Energy evaluation First principles First-principles calculation Local optimizations Modified genetic algorithms Crystal structure |
| description |
Here we present the results of our unbiased searches of glycine polymorphs obtained using the genetic algorithms search implemented in MGAC, 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 © 2015 Elsevier B.V.All rights reserved. |
| title |
Crystal structure prediction from first principles: The crystal structures of glycine |
| title_short |
Crystal structure prediction from first principles: The crystal structures of glycine |
| title_full |
Crystal structure prediction from first principles: The crystal structures of glycine |
| title_fullStr |
Crystal structure prediction from first principles: The crystal structures of glycine |
| title_full_unstemmed |
Crystal structure prediction from first principles: The crystal structures of glycine |
| title_sort |
crystal structure prediction from first principles: the crystal structures of glycine |
| publishDate |
2015 |
| url |
https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00092614_v626_n_p20_Lund http://hdl.handle.net/20.500.12110/paper_00092614_v626_n_p20_Lund |
| _version_ |
1768544758681042944 |