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New opportunities for tensor-free calculations of residual dipolar couplings for the study of protein dynamics
Authors:Rinaldo Montalvao  Carlo Camilloni  Alfonso De Simone  Michele Vendruscolo
Institution:1. S?o Carlos Institute of Physics, University of S?o Paulo, S?o Carlos, CEP 13566-590, Brazil
2. Department of Chemistry, University of Cambridge, Cambridge, CB2 1EW, UK
3. Division of Molecular Biosciences, Imperial College London, London, SW7 2AZ, UK
Abstract:Residual dipolar couplings (RDCs) can provide exquisitely detailed information about the structure and dynamics of proteins. It is challenging, however, to extract such information from RDC measurements in conformationally heterogeneous states of proteins because of the complex relationship between RDCs and protein structures. To obtain new insights into this problem, we discuss methods of calculating the RDCs that do not require the definition of an alignment tensor. These methods can help in particular in the search of effective ways to use RDCs to characterise disordered or partially disordered states of proteins.
Keywords:
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