HERMES – A Software Tool for the Prediction and Analysis of Magnetic-Field-Induced Residual Dipolar Couplings in Nucleic Acids
| Autor: | Giassa, Ilektra Chara, Vavrinská, Andrea, Zelinka, Jiří, Šebera, Jakub, Sychrovský, Vladimír, Boelens, Rolf, Fiala, Radovan, Trantírek, Lukáš, Sub Cellular Protein Chemistry, Sub Algemeen Scheikunde, Cellular Protein Chemistry, Dep Scheikunde |
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| Jazyk: | angličtina |
| Rok vydání: | 2020 |
| Předmět: |
Physics
Chemistry(all) 010405 organic chemistry Software tool prediction software Thermodynamics General Chemistry 010402 general chemistry Rigid body Residual field-induced residual dipolar couplings 01 natural sciences Magnetic susceptibility NMR 0104 chemical sciences Magnetic field Dipole nucleic acids Nucleic acid Nucleic acid structure magnetic susceptibility anisotropy |
| Zdroj: | ChemPlusChem, 85(9), 2177. Wiley-VCH Verlag |
| ISSN: | 2192-6506 |
| 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. |
| Databáze: | OpenAIRE |
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