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

Varování

Publikace nespadá pod Ústav výpočetní techniky, ale pod Středoevropský technologický institut. Oficiální stránka publikace je na webu muni.cz.

Autoři	GIASSA Ilektra-Chara VAVRINSKÁ Andrea ZELINKA Jiří ŠEBERA Jakub SYCHROVSKÝ Vladimír BOELENS Rolf FIALA Radovan TRANTÍREK Lukáš
Rok publikování	2020
Druh	Článek v odborném periodiku
Časopis / Zdroj	ChemPlusChem
Fakulta / Pracoviště MU	Středoevropský technologický institut
Citace
www	https://doi.org/10.1002/cplu.202000505
Doi	http://dx.doi.org/10.1002/cplu.202000505
Klíčová slova	field-induced residual dipolar couplings; magnetic susceptibility anisotropy; NMR; nucleic acids; prediction software
Popis	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.
Související projekty:	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.