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

Warning

This publication doesn't include Faculty of Arts. It includes Central European Institute of Technology. Official publication website can be found on muni.cz.

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.
Related projects:	Atomically resolved in vivo NMR spectroscopy as a novel tool for biological testing of therapeutically important genomic non-canonical DNA targets and their interactions with drugs in phenotypically diversified cancer cells.