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Building and Testing a New Potential For Studying Conformational Transitions Within C-alpha Structure Based Models and Strong Ligand Adsorption on Metal Clusters

Sinha, Vivek (2014) Building and Testing a New Potential For Studying Conformational Transitions Within C-alpha Structure Based Models and Strong Ligand Adsorption on Metal Clusters. Masters thesis, Indian Institute of Science Education and Research Kolkata.

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    Abstract

    The present work reports a new model for studying conformational transitions in proteins using C-alpha structure based models. A dual basin potential has been constructed for modeling angles and dihedral. A previously known dual basin Gaussian model has been used for modeling contacts. The simulations clearly show transitions between two native folds of the protein. However, considerable scope of improvement exists within the current model. The second part of this work is on Density Functional Theoretical calculations to study adsorption of strong ligand on transition metal clusters.

    Item Type: Thesis (Masters)
    Additional Information: Supervisors: Dr. Pradip Ghorai and Dr. Shachi Gosavi
    Uncontrolled Keywords: Conformational Transitions; C-alpha Structure Based Models; Density Functional Theory; Ligand; Metal Clusters; Potential; Protein Folding; Strong Ligand Adsorption
    Subjects: Q Science > QC Physics
    Divisions: Department of Physical Sciences
    Depositing User: IISER Kolkata Librarian
    Date Deposited: 15 Jan 2015 10:12
    Last Modified: 15 Jan 2015 10:12
    URI: http://eprints.iiserkol.ac.in/id/eprint/204

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