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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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Formato: | Texto |
Lenguaje: | English |
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Hindawi Publishing Corporation
2010
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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. |
format | Text |
id | pubmed-3005806 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2010 |
publisher | Hindawi Publishing Corporation |
record_format | MEDLINE/PubMed |
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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