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Probing the Structure and Dynamics of Proteins by Combining Molecular Dynamics Simulations and Experimental NMR Data

Abstract:

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 ...

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Publication status:
Published

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Publisher copy:
10.1021/ct300393b

Authors


Allison, JR More by this author
Missimer, JH More by this author
More by this author
Institution:
University of Oxford
Department:
Oxford, MPLS, Chemistry, Inorganic Chemistry
Steinmetz, MO More by this author
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Journal:
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
Volume:
8
Issue:
10
Pages:
3430-3444
Publication date:
2012-10-05
DOI:
EISSN:
1549-9626
ISSN:
1549-9618
URN:
uuid:309f14b3-a0b9-4f87-9ba9-e4dee9a00b21
Source identifiers:
356634
Local pid:
pubs:356634
Language:
English

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