Probing the Structure and Dynamics of Proteins by Combining Molecular Dynamics Simulations and Experimental NMR Data
NMR experiments provide detailed structural information about biological macromolecules in solution. However, the amount of information obtained is usually much less than the number of degrees of freedom of the macromolecule. Moreover, the relationships between experimental observables and structura...
| Main Authors: | , , , , , |
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| Format: | Journal article |
| Language: | English |
| Published: |
2012
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| _version_ | 1797061337923190784 |
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| author | Allison, JR Hertig, S Missimer, J Smith, L Steinmetz, M Dolenc, J |
| author_facet | Allison, JR Hertig, S Missimer, J Smith, L Steinmetz, M Dolenc, J |
| author_sort | Allison, JR |
| collection | OXFORD |
| description | NMR experiments provide detailed structural information about biological macromolecules in solution. However, the amount of information obtained is usually much less than the number of degrees of freedom of the macromolecule. Moreover, the relationships between experimental observables and structural information, such as interatomic distances or dihedral angle values, may be multiple-valued and may rely on empirical parameters and approximations. The extraction of structural information from experimental data is further complicated by the time- and ensemble-averaged nature of NMR observables. Combining NMR data with molecular dynamics simulations can elucidate and alleviate some of these problems, as well as allow inconsistencies in the NMR data to be identified. Here, we use a number of examples from our work to highlight the power of molecular dynamics simulations in providing a structural interpretation of solution NMR data. © 2012 American Chemical Society. |
| first_indexed | 2024-03-06T20:29:40Z |
| format | Journal article |
| id | oxford-uuid:309f14b3-a0b9-4f87-9ba9-e4dee9a00b21 |
| institution | University of Oxford |
| language | English |
| last_indexed | 2024-03-06T20:29:40Z |
| publishDate | 2012 |
| record_format | dspace |
| spelling | oxford-uuid:309f14b3-a0b9-4f87-9ba9-e4dee9a00b212022-03-26T13:02:36ZProbing the Structure and Dynamics of Proteins by Combining Molecular Dynamics Simulations and Experimental NMR DataJournal articlehttp://purl.org/coar/resource_type/c_dcae04bcuuid:309f14b3-a0b9-4f87-9ba9-e4dee9a00b21EnglishSymplectic Elements at Oxford2012Allison, JRHertig, SMissimer, JSmith, LSteinmetz, MDolenc, JNMR experiments provide detailed structural information about biological macromolecules in solution. However, the amount of information obtained is usually much less than the number of degrees of freedom of the macromolecule. Moreover, the relationships between experimental observables and structural information, such as interatomic distances or dihedral angle values, may be multiple-valued and may rely on empirical parameters and approximations. The extraction of structural information from experimental data is further complicated by the time- and ensemble-averaged nature of NMR observables. Combining NMR data with molecular dynamics simulations can elucidate and alleviate some of these problems, as well as allow inconsistencies in the NMR data to be identified. Here, we use a number of examples from our work to highlight the power of molecular dynamics simulations in providing a structural interpretation of solution NMR data. © 2012 American Chemical Society. |
| spellingShingle | Allison, JR Hertig, S Missimer, J Smith, L Steinmetz, M Dolenc, J Probing the Structure and Dynamics of Proteins by Combining Molecular Dynamics Simulations and Experimental NMR Data |
| title | Probing the Structure and Dynamics of Proteins by Combining Molecular Dynamics Simulations and Experimental NMR Data |
| title_full | Probing the Structure and Dynamics of Proteins by Combining Molecular Dynamics Simulations and Experimental NMR Data |
| title_fullStr | Probing the Structure and Dynamics of Proteins by Combining Molecular Dynamics Simulations and Experimental NMR Data |
| title_full_unstemmed | Probing the Structure and Dynamics of Proteins by Combining Molecular Dynamics Simulations and Experimental NMR Data |
| title_short | Probing the Structure and Dynamics of Proteins by Combining Molecular Dynamics Simulations and Experimental NMR Data |
| title_sort | probing the structure and dynamics of proteins by combining molecular dynamics simulations and experimental nmr data |
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