Study of the Precrystallization Solution of Lysozyme by Accelerated Molecular Dynamics Simulation

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Abstract

The behavior of a dimer isolated from the crystal structure of tetragonal lysozyme has been simulated using the accelerated molecular dynamics method. The simulation time was 240 ns. The simulation data are compared with the data obtained previously using classical molecular dynamics. It is shown that the dimer studied is stable in both experiments, but the accelerated molecular dynamics method made it possible to reveal additional conformational changes in lysozyme molecules.

About the authors

A. S. Ivanovsky

Shubnikov Institute of Crystallography, Federal Scientific Research Centre “Crystallography and Photonics,” Russian Academy of Sciences, 119333, Moscow, Russia

Email: a.1wanowskiy@gmail.com
Россия, Москва

I. F. Garipov

Shubnikov Institute of Crystallography of Federal Scientific Research Centre “Crystallography and Photonics,” Russian Academy of Sciences, Moscow, 119333 Russia

Email: ildar.garipov.f@gmail.com
Россия, Москва

Yu. V. Kordonskaya

National Research Centre “Kurchatov Institute”, 123182, Moscow, Russia; Shubnikov Institute of Crystallography, Federal Scientific Research Centre “Crystallography and Photonics,” Russian Academy of Sciences, 119333, Moscow, Russia

Email: a.1wanowskiy@gmail.com
Россия, Москва; Россия, Москва

V. I. Timofeev

National Research Centre “Kurchatov Institute”, 123182, Moscow, Russia; Shubnikov Institute of Crystallography, Federal Scientific Research Centre “Crystallography and Photonics,” Russian Academy of Sciences, 119333, Moscow, Russia

Email: a.1wanowskiy@gmail.com
Россия, Москва; Россия, Москва

M. A. Marchenkova

National Research Centre “Kurchatov Institute”, 123182, Moscow, Russia; Shubnikov Institute of Crystallography, Federal Scientific Research Centre “Crystallography and Photonics,” Russian Academy of Sciences, 119333, Moscow, Russia

Email: a.1wanowskiy@gmail.com
Россия, Москва; Россия, Москва

Yu. V. Pisarevsky

Shubnikov Institute of Crystallography, Federal Scientific Research Centre “Crystallography and Photonics,” Russian Academy of Sciences, 119333, Moscow, Russia; National Research Centre “Kurchatov Institute”, 123182, Moscow, Russia

Email: a.1wanowskiy@gmail.com
Россия, Москва; Россия, Москва

Yu. A. Dyakova

National Research Centre “Kurchatov Institute”, 123182, Moscow, Russia

Email: a.1wanowskiy@gmail.com
Россия, Москва

M. V. Kovalchuk

National Research Centre “Kurchatov Institute”, 123182, Moscow, Russia; Shubnikov Institute of Crystallography, Federal Scientific Research Centre “Crystallography and Photonics,” Russian Academy of Sciences, 119333, Moscow, Russia

Author for correspondence.
Email: a.1wanowskiy@gmail.com
Россия, Москва; Россия, Москва

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