title: 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 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.
authors.affiliation: Laboratory of Physical Chemistry, Swiss Federal Institute of Technology ETH, 8093 Zürich, Switzerland.
authors.forename: Jane R
authors.initials: JR
authors.lastname: Allison
authors.affiliation: Department of Health Sciences and Technology, Swiss Federal Institute of Technology ETH, 8093 Zürich, Switzerland.
authors.forename: Samuel
authors.initials: S
authors.lastname: Hertig
authors.affiliation: Biomolecular Research, Paul Scherrer Institut, 5232 Villigen, Switzerland.
authors.forename: John H
authors.initials: JH
authors.lastname: Missimer
authors.affiliation: Department of Chemistry, University of Oxford, Oxford, United Kingdom.
authors.forename: Lorna J
authors.initials: LJ
authors.lastname: Smith
authors.affiliation: Biomolecular Research, Paul Scherrer Institut, 5232 Villigen, Switzerland.
authors.forename: Michel O
authors.initials: MO
authors.lastname: Steinmetz
authors.affiliation: Laboratory of Physical Chemistry, Swiss Federal Institute of Technology ETH, 8093 Zürich, Switzerland.|Faculty of Chemistry and Chemical Technology, University of Ljubljana, 1000 Ljubljana, Slovenia.
authors.forename: Jožica
authors.initials: J
authors.lastname: Dolenc