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http://hdl.handle.net/2289/7242| Title: | Molecular dynamics study of a protein-water interface – The role of bound water |
| Authors: | Aishwarya, S. Rajkamal Vijayaraghavan, D. |
| Issue Date: | Oct-2012 |
| Publisher: | Excel (India) Publishers, New Delhi |
| Citation: | Proceedings of International Conference on Research in Condensed Matter Physics, held at University of Madras, Chennai, India, October 2012, Ed.by :Dr. Rita John & Dr. Tamio Endo; p 227-229 |
| Abstract: | We have calculated the reorientational time correlation function Cµ(t) of water dipoles in the aqueous. protein (lETN)) solution for various protein concentrations at two different temperatures (300 K and 350 K). using atomistic molecular dynamics simulation studies . The reorientational time correlation function follows an exponentially decaying functions of the form Cµ(t)=Aexp(-1-π), where A represents the percentage of water dipoles reorienting with increasing proteins concentration , the parameter A or the number of freely reorienting dipoles decreases considerably for both temperatures studies and more so at thr higher temperatures . We infer that this decreases the number of freely reorienting water molecules may be related to some of the water molecule bound to the protein back bone. |
| Description: | Restricted Access. |
| URI: | http://hdl.handle.net/2289/7242 |
| ISBN: | 9789382062639 |
| Copyright: | Excel (India) Publishers |
| Appears in Collections: | Research Papers (SCM) |
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| File | Description | Size | Format | |
|---|---|---|---|---|
| 2012_ICCMP_66.pdf Restricted Access | Restricted Access | 499.96 kB | Adobe PDF | View/Open Request a copy |
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