Study of the Precrystallization Solution of Lysozyme by Accelerated Molecular Dynamics Simulation-Reference-Cited by-同舟云学术

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

Published:2023-11-01 Issue:6 Volume:68 Page:951-954
ISSN:0023-4761
Container-title:Кристаллография
language:
Short-container-title:Kristallografiâ

Author:

Ivanovsky A. S.¹,Garipov I. F.²,Kordonskaya Yu. V.³¹,Timofeev V. I.³¹,Marchenkova M. A.³¹,Pisarevsky Yu. V.¹³,Dyakova Yu. A.³,Kovalchuk M. V.³¹

Affiliation:

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

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

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

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.

Publisher

The Russian Academy of Sciences

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