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Posts tagged ‘Rogacheva’

Dynamics in protein crystals: insights from MD simulations complement new solid-state NMR and X-ray data

Posted: 03.09.2016

O. N. Rogacheva , S. A. Izmailov , V. Kurauskas , A. Shilova , P. Ma, Y. Xue, N. Coquelle, J. D. Haller, T. Yuwen, I. Ayala, A. Hessel, J. Woodhouse, O. Mikhailovskii, D. Willbold, J. Colletier, N. R. Skrynnikov, P. Schanda “Dynamics in protein crystals: insights from MD simulations complement new solid-state NMR and X-ray data” The FEBS Journal 283 (Suppl. 1), 237 (2016).

DOI: 10.1111/febs.13808


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XXXVIII Finnish NMR Symposium

Posted: 13.06.2016

Finnish NMR symposium

Nikolai Skrynnikov, Ivan Podkorytov, Sergei Izmailov, Olga Rogacheva, Kerstin Kaempf and Sevastyan Rabdano attended XXXVIII Finnish NMR Symposium, Jyvaskyla, Finland.

Nikolai Skrynnikov presented lecture “Dynamics in Protein Crystals: Insights From MD Simulations Complement New Solid-State NMR And X-Ray Data”.

Kerstin Kaempf presented oral talk “Local and global dynamics of intrinsically disordered proteins: a case study of H4 histone tail“.

Ivan Podkorytov presented poster “Diffusion-filtered experiment to detect flexible portion of protein chain in amyloid fibrils: application to Sup35NM“.

Sergei Izmailov presented poster “Simple MD-based model for oxidative folding of peptides and proteins”.

Olga Rogacheva presented poster “Using molecular dynamics simulation and chemical shift prediction to unravel dynamics in different crystal forms of ubiquitin”.

Sevastyan Rabdano presented poster “Loss of protein stability due to formation of intermolecular disulfide bonds under the effect of oxidative stress: case study of the RRM2 domain from neuropathological protein TDP-43”.

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Dynamics in Protein Crystals

Posted: 01.06.2016

We have investigated dynamics in two crystal forms of ubiquitin (PDB entries 3ONS and 3N30) with particular emphasis on (i) conformational exchange between β turn type I and II in the region 51-54 and (ii) rocking dynamics where protein molecules as a whole undergo subtle reorientational motion within the confines of the crystal lattice. Experimentally, both motional processes have been probed using relaxation dispersion solid state NMR techniques and showed similar or identical characteristic times (tens of microseconds) in 3N30 crystals. This raise a question: is this merely a coincidence or, otherwise, are these two motional modes coupled? To answer this question we performed MD simulations of 3ONS and 3N30 crystals. To quantify the effect of rocking motion we have used temporal correlation functions.


Crystal MD simulations provide useful insight into rocking motion. We demonstrated that 3N30 crystal is prone to rocking and observed a weak coupling between rocking motion and βI↔βII exchange. Our data are also supported by X-Ray and ssNMR evidence and appear to be quite accurate in explaining the population balance between different conformations.

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Molecular modeling of activation mechanism of protein kinase A Ia

Posted: 21.05.2015

Olga Rogacheva have defended PhD thesis “Molecular modeling of activation mechanism of protein kinase A Ia”.

The information about thesis is available at the web-site of SPbU.