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Water Evaporation and Conformational Changes from Partially Solvated Ubiquitin

Using molecular dynamics simulation, we study the evaporation of water molecules off partially solvated ubiquitin. The evaporation and cooling rates are determined for a molecule at the initial temperature of 300 K. The cooling rate is found to be around 3 K/ns, and decreases with water temperature...

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Detalles Bibliográficos
Autores principales: Thirumuruganandham, Saravana Prakash, Urbassek, Herbert M.
Formato: Texto
Lenguaje:English
Publicado: Hindawi Publishing Corporation 2010
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3005806/
https://www.ncbi.nlm.nih.gov/pubmed/21188070
http://dx.doi.org/10.1155/2010/213936
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author Thirumuruganandham, Saravana Prakash
Urbassek, Herbert M.
author_facet Thirumuruganandham, Saravana Prakash
Urbassek, Herbert M.
author_sort Thirumuruganandham, Saravana Prakash
collection PubMed
description Using molecular dynamics simulation, we study the evaporation of water molecules off partially solvated ubiquitin. The evaporation and cooling rates are determined for a molecule at the initial temperature of 300 K. The cooling rate is found to be around 3 K/ns, and decreases with water temperature in the course of the evaporation. The conformation changes are monitored by studying a variety of intermediate partially solvated ubiquitin structures. We find that ubiquitin shrinks with decreasing hydration shell and exposes more of its hydrophilic surface area to the surrounding.
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spelling pubmed-30058062010-12-23 Water Evaporation and Conformational Changes from Partially Solvated Ubiquitin Thirumuruganandham, Saravana Prakash Urbassek, Herbert M. Biochem Res Int Research Article Using molecular dynamics simulation, we study the evaporation of water molecules off partially solvated ubiquitin. The evaporation and cooling rates are determined for a molecule at the initial temperature of 300 K. The cooling rate is found to be around 3 K/ns, and decreases with water temperature in the course of the evaporation. The conformation changes are monitored by studying a variety of intermediate partially solvated ubiquitin structures. We find that ubiquitin shrinks with decreasing hydration shell and exposes more of its hydrophilic surface area to the surrounding. Hindawi Publishing Corporation 2010 2010-10-11 /pmc/articles/PMC3005806/ /pubmed/21188070 http://dx.doi.org/10.1155/2010/213936 Text en Copyright © 2010 S. P. Thirumuruganandham and H. M. Urbassek. https://creativecommons.org/licenses/by/3.0/ This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
spellingShingle Research Article
Thirumuruganandham, Saravana Prakash
Urbassek, Herbert M.
Water Evaporation and Conformational Changes from Partially Solvated Ubiquitin
title Water Evaporation and Conformational Changes from Partially Solvated Ubiquitin
title_full Water Evaporation and Conformational Changes from Partially Solvated Ubiquitin
title_fullStr Water Evaporation and Conformational Changes from Partially Solvated Ubiquitin
title_full_unstemmed Water Evaporation and Conformational Changes from Partially Solvated Ubiquitin
title_short Water Evaporation and Conformational Changes from Partially Solvated Ubiquitin
title_sort water evaporation and conformational changes from partially solvated ubiquitin
topic Research Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3005806/
https://www.ncbi.nlm.nih.gov/pubmed/21188070
http://dx.doi.org/10.1155/2010/213936
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