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| Content Provider | World Health Organization (WHO)-Global Index Medicus |
|---|---|
| Author | Ribeiro, Andre A. S. T. Ortiz, Vanessa |
| Description | Country affiliation: United States Author Affiliation: Ribeiro AA ( Columbia University, Dept. Chemical Engineering, United States.); Ortiz V ( Columbia University, Dept. Chemical Engineering, United States. Electronic address: vortiz@columbia.edu.) |
| Abstract | Allostery connects subtle changes in a protein's potential energy surface, induced by perturbations like ligand-binding, to significant changes in its function. Understanding this phenomenon and predicting its occurrence are major goals of current research in biophysics and molecular biology. In this paper we introduce a novel approach for studying complex structural transformations such as those typical for allostery. We show that the calculation and analysis of atomic elastic constants of a known allosterically regulated protein, lac repressor, highlights regions that are particularly prone to suffer structural deformation and are experimentally linked to allosteric function. The calculations are based on a high resolution, all-atom description of the protein. We also show that, for the present system, modifying the description of the system from an all-atom forcefield to an elastic network model yields qualitatively different results, indicating the importance of adequately describing the local environment surrounding the different parts of the protein. |
| File Format | HTM / HTML |
| ISSN | 10933263 |
| Volume Number | 57 |
| e-ISSN | 18734243 |
| Journal | Journal of Molecular Graphics and Modelling |
| Language | English |
| Publisher | Elsevier |
| Publisher Date | 2015-04-01 |
| Publisher Place | United States |
| Access Restriction | One Nation One Subscription (ONOS) |
| Subject Keyword | Discipline Molecular Biology Lac Repressors Chemistry Allosteric Regulation Elasticity Models, Molecular Protein Structure, Secondary Stress, Mechanical Trehalose Journal Article Research Support, U.s. Gov't, Non-p.h.s. |
| Content Type | Text |
| Resource Type | Article |
| Subject | Computer Graphics and Computer-Aided Design Spectroscopy Materials Chemistry Physical and Theoretical Chemistry |
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