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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| Format: | Article |
| Language: | English |
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Wiley
2010-01-01
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| Series: | Biochemistry Research International |
| Online Access: | http://dx.doi.org/10.1155/2010/213936 |
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| _version_ | 1832563890453479424 |
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| author | Saravana Prakash Thirumuruganandham Herbert M. Urbassek |
| author_facet | Saravana Prakash Thirumuruganandham Herbert M. Urbassek |
| author_sort | Saravana Prakash Thirumuruganandham |
| collection | DOAJ |
| 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 | Article |
| id | doaj-art-1176d9513c33403f9757bca3917594eb |
| institution | Kabale University |
| issn | 2090-2247 2090-2255 |
| language | English |
| publishDate | 2010-01-01 |
| publisher | Wiley |
| record_format | Article |
| series | Biochemistry Research International |
| spelling | doaj-art-1176d9513c33403f9757bca3917594eb2025-02-03T01:12:15ZengWileyBiochemistry Research International2090-22472090-22552010-01-01201010.1155/2010/213936213936Water Evaporation and Conformational Changes from Partially Solvated UbiquitinSaravana Prakash Thirumuruganandham0Herbert M. Urbassek1Fachbereich Physik und Forschungszentrum OPTIMAS, Technische Universität Kaiserslautern, Erwin-Schrödinger-Straße, 67663 Kaiserslautern, GermanyFachbereich Physik und Forschungszentrum OPTIMAS, Technische Universität Kaiserslautern, Erwin-Schrödinger-Straße, 67663 Kaiserslautern, GermanyUsing 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.http://dx.doi.org/10.1155/2010/213936 |
| spellingShingle | Saravana Prakash Thirumuruganandham Herbert M. Urbassek Water Evaporation and Conformational Changes from Partially Solvated Ubiquitin Biochemistry Research International |
| 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 |
| url | http://dx.doi.org/10.1155/2010/213936 |
| work_keys_str_mv | AT saravanaprakashthirumuruganandham waterevaporationandconformationalchangesfrompartiallysolvatedubiquitin AT herbertmurbassek waterevaporationandconformationalchangesfrompartiallysolvatedubiquitin |