Browsing Greinar- HÍ by Subject "Molecular dynamics"

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High-resolution EPR distance measurements on RNA and DNA with the non-covalent Ǵ spin label

Heinz, Marcel; Erlenbach, Nicole; Stelzl, Lukas S; Thierolf, Grace; Kamble, Nilesh Ramesh; Sigurdsson, Snorri; Prisner, Thomas F.; Hummer, Gerhard (Oxford University Press (OUP), 2019-11-28)

Pulsed electron paramagnetic resonance (EPR) experiments, among them most prominently pulsed electron-electron double resonance experiments (PELDOR/DEER), resolve the conformational dynamics of nucleic acids with high resolution. The wide application ...
Interfacing CRYSTAL/AMBER to Optimize QM/MM Lennard–Jones Parameters for Water and to Study Solvation of TiO2 Nanoparticles

Ougaard Dohn, Asmus; Selli, Daniele; Fazio, Gianluca; Ferraro, Lorenzo; Mortensen, Jens; Civalleri, Bartolomeo; Di Valentin, Cristiana (MDPI AG, 2018-11-13)

Metal oxide nanoparticles (NPs) are regarded as good candidates for many technological applications, where their functional environment is often an aqueous solution. The correct description of metal oxide electronic structure is still a challenge for ...

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