HERMES - A Software Tool for the Prediction and Analysis of Magnetic-Field-Induced Residual Dipolar Couplings in Nucleic Acids

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Authors	GIASSA Ilektra-Chara VAVRINSKÁ Andrea ZELINKA Jiří ŠEBERA Jakub SYCHROVSKÝ Vladimír BOELENS Rolf FIALA Radovan TRANTÍREK Lukáš
Year of publication	2020
Type	Article in Periodical
Magazine / Source	ChemPlusChem
MU Faculty or unit	Central European Institute of Technology
Citation
Web	https://doi.org/10.1002/cplu.202000505
Doi	http://dx.doi.org/10.1002/cplu.202000505
Keywords	field-induced residual dipolar couplings; magnetic susceptibility anisotropy; NMR; nucleic acids; prediction software
Description	Field-Induced Residual Dipolar Couplings (fiRDC) are a valuable source of long-range information on structure of nucleic acids (NA) in solution. A web application (HERMES) was developed for structure-based prediction and analysis of the (fiRDCs) in NA. fiRDC prediction is based on input 3D model structure(s) of NA and a built-in library of nucleobase-specific magnetic susceptibility tensors and reference geometries. HERMES allows three basic applications: (i) the prediction of fiRDCs for a given structural model of NAs, (ii) the validation of experimental or modeled NA structures using experimentally derived fiRDCs, and (iii) assessment of the oligomeric state of the NA fragment and/or the identification of a molecular NA model that is consistent with experimentally derived fiRDC data. Additionally, the program's built-in routine for rigid body modeling allows the evaluation of relative orientation of domains within NA that is in agreement with experimental fiRDCs.
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