The application of tailor-made force fields and molecular dynamics for NMR crystallography: a case study of free base cocaine
Motional averaging has been proven to be significant in predicting the chemical shifts in ab initio solid-state NMR calculations, and the applicability of motional averaging with molecular dynamics has been shown to depend on the accuracy of the molecular mechanical force field. The performance of a...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
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International Union of Crystallography
2017-03-01
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| Series: | IUCrJ |
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| Online Access: | http://scripts.iucr.org/cgi-bin/paper?S2052252517001415 |
| _version_ | 1819004521605496832 |
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| author | Xiaozhou Li Marcus A. Neumann Jacco van de Streek |
| author_facet | Xiaozhou Li Marcus A. Neumann Jacco van de Streek |
| author_sort | Xiaozhou Li |
| collection | DOAJ |
| description | Motional averaging has been proven to be significant in predicting the chemical shifts in ab initio solid-state NMR calculations, and the applicability of motional averaging with molecular dynamics has been shown to depend on the accuracy of the molecular mechanical force field. The performance of a fully automatically generated tailor-made force field (TMFF) for the dynamic aspects of NMR crystallography is evaluated and compared with existing benchmarks, including static dispersion-corrected density functional theory calculations and the COMPASS force field. The crystal structure of free base cocaine is used as an example. The results reveal that, even though the TMFF outperforms the COMPASS force field for representing the energies and conformations of predicted structures, it does not give significant improvement in the accuracy of NMR calculations. Further studies should direct more attention to anisotropic chemical shifts and development of the method of solid-state NMR calculations. |
| first_indexed | 2024-12-20T23:38:13Z |
| format | Article |
| id | doaj.art-e3383054ecf34e908ebbc78fe7a25aaa |
| institution | Directory Open Access Journal |
| issn | 2052-2525 |
| language | English |
| last_indexed | 2024-12-20T23:38:13Z |
| publishDate | 2017-03-01 |
| publisher | International Union of Crystallography |
| record_format | Article |
| series | IUCrJ |
| spelling | doaj.art-e3383054ecf34e908ebbc78fe7a25aaa2022-12-21T19:23:10ZengInternational Union of CrystallographyIUCrJ2052-25252017-03-014217518410.1107/S2052252517001415ct5003The application of tailor-made force fields and molecular dynamics for NMR crystallography: a case study of free base cocaineXiaozhou Li0Marcus A. Neumann1Jacco van de Streek2Department of Pharmacy, University of Copenhagen, Universitetsparken 2, Copenhagen DK-2100, DenmarkAvant-garde Materials Simulation Deutschland GmbH, Rosa-Luxemberg-Strasse 14, Freiburg D-79100, GermanyDepartment of Pharmacy, University of Copenhagen, Universitetsparken 2, Copenhagen DK-2100, DenmarkMotional averaging has been proven to be significant in predicting the chemical shifts in ab initio solid-state NMR calculations, and the applicability of motional averaging with molecular dynamics has been shown to depend on the accuracy of the molecular mechanical force field. The performance of a fully automatically generated tailor-made force field (TMFF) for the dynamic aspects of NMR crystallography is evaluated and compared with existing benchmarks, including static dispersion-corrected density functional theory calculations and the COMPASS force field. The crystal structure of free base cocaine is used as an example. The results reveal that, even though the TMFF outperforms the COMPASS force field for representing the energies and conformations of predicted structures, it does not give significant improvement in the accuracy of NMR calculations. Further studies should direct more attention to anisotropic chemical shifts and development of the method of solid-state NMR calculations.http://scripts.iucr.org/cgi-bin/paper?S2052252517001415molecular dynamicsdensity functional theorycrystal structure predictionNMR crystallographycocaine free base |
| spellingShingle | Xiaozhou Li Marcus A. Neumann Jacco van de Streek The application of tailor-made force fields and molecular dynamics for NMR crystallography: a case study of free base cocaine IUCrJ molecular dynamics density functional theory crystal structure prediction NMR crystallography cocaine free base |
| title | The application of tailor-made force fields and molecular dynamics for NMR crystallography: a case study of free base cocaine |
| title_full | The application of tailor-made force fields and molecular dynamics for NMR crystallography: a case study of free base cocaine |
| title_fullStr | The application of tailor-made force fields and molecular dynamics for NMR crystallography: a case study of free base cocaine |
| title_full_unstemmed | The application of tailor-made force fields and molecular dynamics for NMR crystallography: a case study of free base cocaine |
| title_short | The application of tailor-made force fields and molecular dynamics for NMR crystallography: a case study of free base cocaine |
| title_sort | application of tailor made force fields and molecular dynamics for nmr crystallography a case study of free base cocaine |
| topic | molecular dynamics density functional theory crystal structure prediction NMR crystallography cocaine free base |
| url | http://scripts.iucr.org/cgi-bin/paper?S2052252517001415 |
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