fi en en fi en en fi en en zh fi fi en fi en fi en en en fr en de zh de en en ru fi eo en en fi jbo en en es ru fi en fr en fi jbo en en es en id pl fi uk it war hbs_lat jbo war en es fi fi jbo fi en es es fi jbo es en es fi en es fi fi jbo fi fi jbo fi en es en de en en jbo fi ca en id en fi en en en it en es id de en en sl en en en en fi en en it en en ceb en en it en en fi en en en en en en en en en en en en en en en en fa en en en en fi en en en en en en en en en en en en en en
JYX - Kultapinnan S(CH2)xN3-adsorbaattien laskennallinen värähdysdynamiikka ja 2DIR-spektroskopia molekyylidynamiikkamenetelmin (full record)
University of Jyväskylä | JYX Digital Repository
English  | Give feedback |
JavaScript is disabled for your browser. Some features of this site may not work without it.
MD simulations were ran for S(CH2)xN3 (x = 2, 11) monolayers of coverage 1/3 and 1/4 on the bridge sites of an Au(111) surface. Each system was simulated in both vacuum and water environments. The FFCF and CLS functions for the azide groups in the waiting time range t2 ∈ [0, 200] ps were determined from the simulations. These were fitted with multiexponential functions, and the slow components of the FFCF curves were found to correspond to the CLS components. In addition a model that straightforwardly connects the CLS to the FFCF and allows one to determine the Lorentzian and Gaussian linewidths was considered. The model was found to perform well in the case of the presented simulation results.
1 verkkoaineisto (106 sivua)
Julkaisu on tekijänoikeussäännösten alainen. Teosta voi lukea ja tulostaa henkilökohtaista käyttöä varten. Käyttö kaupallisiin tarkoituksiin on kielletty.
This publication is copyrighted. You may download, display and print it for Your own personal use. Commercial use is prohibited.
Kultapinnan S(CH2)xN3-adsorbaattien laskennallinen värähdysdynamiikka ja 2DIR-spektroskopia molekyylidynamiikkamenetelmin
Files in this item
This item appears in the following Collection(s)
Pro gradu -tutkielmat [24102]
Show simple item record
Showing items with similar title or keywords.
Dynamic Stabilization of the Ligand-Metal Interface in Atomically Precise Gold Nanoclusters Au68 and Au144 Protected by meta-Mercaptobenzoic Acid
Tero, Tiia-Riikka; Malola, Sami; Koncz, Benedek; Pohjolainen, Emmi; Lautala, Saara; Mustalahti, Satu; Permi, Perttu; Groenhof, Gerrit; Pettersson, Mika; Häkkinen, Hannu (American Chemical Society, 2017)
Ligand-stabilized, atomically precise gold nanoclusters with a metal core of a uniform size of just 1-3 nm constitute an interesting class of nanomaterials with versatile possibilities for applications due to their ...
NMR structure of a non-conjugatable, ADP-ribosylation associated, ubiquitin-like domain from Tetrahymena thermophila polyubiquitin locus
Chiarini, Valerio; Tossavainen, Helena; Sharma, Vivek; Colotti, Gianni (Elsevier, 2019)
Background. Ubiquitin-like domains (UbLs), in addition to being post-translationally conjugated to the target through the E1-E2-E3 enzymatic cascade, can be translated as a part of the protein they ought to regulate. As ...
Computational approach to design of aptamers to the receptor binding domain of SARS-CoV-2
Artyushenko, P. V.; Mironov, V. A.; Morozov, D. I.; Shchugoreva, I. A.; Borbone, N.; Tomilin, F. N.; Kichkailo, A. S. (Krasnoyarsk State Medical University, 2021)
The aim of the research. In this work, in silico selection of DNA-aptamers to the receptor-binding domain (RBD) of the SARS-CoV-2 spike protein was performed using molecular modeling methods.     Material and methods. A ...
Structure- and Interaction-Based Design of Anti-SARS-CoV-2 Aptamers
Mironov, Vladimir; Shchugoreva, Irina A.; Artyushenko, Polina V.; Morozov, Dmitry; Borbone, Nicola; Oliviero, Giorgia; Zamay, Tatiana N.; Moryachkov, Roman V.; Kolovskaya, Olga S.; Lukyanenko, Kirill A.; Song, Yangling; Merkuleva, Iuliia A.; Zabluda, Vladimir N.; Peters, Georgy; Koroleva, Lyudmila S.; Veprintsev, Dmitry V.; Glazyrin, Yury E.; Volosnikova, Ekaterina A.; Belenkaya, Svetlana V.; Esina, Tatiana I.; Isaeva, Anastasiya A.; Nesmeyanova, Valentina S.; Shanshin, Daniil V.; Berlina, Anna N.; Komova, Nadezhda S.; Svetlichnyi, Valery A.; Silnikov, Vladimir N.; Shcherbakov, Dmitriy N.; Zamay, Galina S.; Zamay, Sergey S.; Smolyarova, Tatyana; Tikhonova, Elena P.; Chen, Kelvin H.-C.; Jeng, U-Ser; Condorelli, Gerolama; de Franciscis, Vittorio; Groenhof, Gerrit; Yang, Chaoyong; Moskovsky, Alexander A.; Fedorov, Dmitri G.; Tomilin, Felix N.; Tan, Weihong; Alexeev, Yuri; Berezovski, Maxim V.; Kichkailo, Anna S. (Wiley-VCH Verlag, 2022)
Aptamer selection against novel infections is a complicated and time-consuming approach. Synergy can be achieved by using computational methods together with experimental procedures. This study aims to develop a reliable ...
Structural and Functional Insights into Lysostaphin-Substrate Interaction
Tossavainen, Helena; Raulinaitis, Vytas; Kauppinen, Linda; Pentikäinen, Ulla; Maaheimo, Hannu; Permi, Perttu (Frontiers Research Foundation, 2018)
Lysostaphin from Staphylococcus simulans and its family enzymes rapidly acquire  prominence as the next generation agents in treatment of S. aureus infections. The  specificity of lysostaphin is promoted by its C-terminal ...
Tunes and musical notes
All of JYXCollection listBy Issue DateAuthorsSubjectsPublished inDepartmentDiscipline
How to publish in JYX?
Publish Your Thesis Online
Open Science at the JYU
Unless otherwise specified, publicly available JYX metadata (excluding abstracts) may be freely reused under the CC0 waiver.