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Simulating diffraction photographs based on molecular dynamics trajectories of a protein crystal: a new option to examine structure-solving strategies in protein crystallography

Posted: 11.01.2023
In this work, we have simulated diffraction photographs based on MD simulations of a supercell comprised of 125 unit cells of tetragonal lysozyme. The calculations were conducted using the fundamental Huygens–Fresnel principle.

Ning Liu, Oleg Mikhailovskii, Nikolai R. Skrynnikovb, and Yi Xue


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Effect of rotation in NMR diffusion experiments on micron-sized particles: A generalized theoretical treatment

Posted: 17.11.2022
A theory is developed to describe the effect of particle rotation in PFG NMR experiments. The rotation can produce 1.5-fold or even greater acceleration of apparent diffusion rates. Large macromolecular assemblies always diffuse much more slowly than their constituent monomers.

Ivan S.Podkorytov, Nikolai R.Skrynnikov



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Annual conference of the Institute of Translational Biomedicine of St. Petersburg State University (ITBM SPbU) “Actual problems of translational biomedicine 2022”

Posted: 26.07.2022
Someone made a presentation, someone listened, and Boris flew a kite.

Boris B. Kharkov



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Amber22 is now available!

Posted: 27.04.2022
Version 22 of the Amber software suite represents a significant update from version 20.

D.A. Case, H.M. Aktulga, K. Belfon, I.Y. Ben-Shalom, J.T. Berryman, S.R. Brozell, D.S. Cerutti, T.E. Cheatham, III, G.A. Cisneros, V.W.D. Cruzeiro, T.A. Darden, R.E. Duke, G. Giambasu, M.K. Gilson, H. Gohlke, A.W. Goetz, R. Harris, S. Izadi, S.A. Izmailov, K. Kasavajhala, M.C. Kaymak, E. King, A. Kovalenko, T. Kurtzman, T.S. Lee, S. LeGrand, P. Li, C. Lin, J. Liu, T. Luchko, R. Luo, M. Machado, V. Man, M. Manathunga, K.M. Merz, Y. Miao, O. Mikhailovskii, G. Monard, H. Nguyen, K.A. O’Hearn, A. Onufriev, F. Pan, S. Pantano, R. Qi, A. Rahnamoun, D.R. Roe, A. Roitberg, C. Sagui, S. Schott-Verdugo, A. Shajan, J. Shen, C.L. Simmerling, N.R. Skrynnikov, J. Smith, J. Swails, R.C. Walker, J. Wang, J. Wang, H. Wei, R.M. Wolf, X. Wu, Y. Xiong, Y. Xue, D.M. York, S. Zhao, and P.A. Kollman


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Weak nuclear spin singlet relaxation mechanisms revealed by experiment and computation

Posted: 23.03.2022
The ability of nuclear spin singlet order (SO) to exhibit lifetimes much longer than spin lattice relaxation times has motivated the investigation into the use of such states as information or polarization storage vehicles. Potential applications include imaging, the study of slow kinetic or dynamic processes, or the study of weak relaxation mechanisms.

B. Kharkov, X. Duan, J. Rantaharju, M. Sabba, M.H. Levitt, J.W. Canary, A. Jerschow


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Modeling a unit cell: crystallographic refinement procedure using the biomolecular MD simulation platform Amber

Posted: 23.12.2021
Flowchart illustrating the functionalities and interactions of the new Amber module kXrayEnergy.

Oleg Mikhailovskii, Yi Xue, and Nikolai R. Skrynnikov.


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The Role of Rotational Motion in Diffusion NMR Experiments on Supramolecular Assemblies: Application to Sup35NM Fibrils

Posted: 23.04.2021

Dr. Boris B. Kharkov, Ivan S. Podkorytov, Dr. Stanislav A. Bondarev, Dr. Mikhail V. Belousov, Vladislav A. Salikov, Prof. Dr. Galina A. Zhouravleva, Prof. Dr. Nikolai R. Skrynnikov


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Histone H4 tails in nucleosomes: a fuzzy interaction with DNA

Posted: 24.02.2021

Sevastyan O. Rabdano, Matthew D. Shannon, Sergei A. Izmailov, Nicole Gonzalez Salguero, Mohamad Zandian, Rudra N. Purusottam, Michael G. Poirier, Nikolai R. Skrynnikov and Christopher P. Jaroniec


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Crystal structure of the SH3 domain of growth factor receptor-bound protein 2

Posted: 29.05.2020

Bolgov, A., Korban, S., Luzik, D., Zhemkov, V., Kim, M., Rogacheva, O., & Bezprozvanny, I. Crystal structure of the SH3 domain of growth factor receptor-bound protein 2. Acta Crystallographica Section F: Structural Biology Communications, 76(6), 263-270, 2020.

This study presents the crystal structure of the N-terminal SH3 (SH3N) domain of growth factor receptor-bound protein 2 (Grb2) at 2.5 Å resolution. Grb2 is a small (215-amino-acid) adaptor protein that is widely expressed and involved in signal transduction/cell communication. The crystal structure of full-length Grb2 has previously been reported (PDB entry 1gri). The structure of the isolated SH3N domain is consistent with the full-length structure. The structure of the isolated SH3N domain was solved at a higher resolution (2.5 Å compared with 3.1 Å for the previously deposited structure) and made it possible to resolve some of the loops that were missing in the full-length structure. In addition, interactions between the carboxy-terminal region of the SH3N domain and the Sos1-binding sites were observed in the structure of the isolated domain. Analysis of these interactions provided new information about the ligand-binding properties of the SH3N domain of Grb2.

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Structural and dynamic origins of ESR lineshapes in spin-labeled GB1 domain: the insights from spin dynamics simulations based on long MD trajectories

Posted: 20.01.2020

Izmailov, S.A, Rabdano, S.O., Hasanbasri, Z., Podkorytov, I.S., Saxena, S., Skrynnikov, N.R. Structural and dynamic origins of ESR lineshapes in spin-labeled GB1 domain: the insights from spin dynamics simulations based on long MD trajectories. Scientific Reports 2020.

DOI: 10.1038/s41598-019-56750-y

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