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Effect of Surface Topography and Hydrophobicity on Water Entropy

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dc.contributor.advisor MUKHERJEE, ARNAB
dc.contributor.author JAIN, MANSI
dc.date.accessioned 2024-05-20T11:28:29Z
dc.date.available 2024-05-20T11:28:29Z
dc.date.issued 2024-05
dc.identifier.citation 43 en_US
dc.identifier.uri http://dr.iiserpune.ac.in:8080/xmlui/handle/123456789/8903
dc.description.abstract The entropy of water molecules plays a dominant role in various biological processes, like protein folding and molecular recognition. Understanding the dependence of water entropy on the surface topography and chemistry of biomolecular surfaces is necessary to comprehend these processes. However, calculating water entropy from molecular dy- namics simulation remains challenging due to the difficulty in sampling the large phase space, even for a small system of water molecules within realistic time scales. Here, we use the Single Water Entropy (SWE) approach to calculate water entropy, which utilizes Permutation Reduction (PR) to reduce the phase space volume accessible to water. The initial work involved the calculation of water entropy around homogeneous hydrophobic model surfaces. Subsequently, our work was extended to incorporate chemistry in our systems. We also calculated the dynamical properties of water molecules like velocity and rotational autocorrelation functions. en_US
dc.language.iso en en_US
dc.subject Research Subject Categories::NATURAL SCIENCES::Chemistry::Theoretical chemistry en_US
dc.title Effect of Surface Topography and Hydrophobicity on Water Entropy en_US
dc.type Thesis en_US
dc.description.embargo Two Years en_US
dc.type.degree MSc. en_US
dc.contributor.department Dept. of Chemistry en_US
dc.contributor.registration 20226216 en_US


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  • MS THESES [1713]
    Thesis submitted to IISER Pune in partial fulfilment of the requirements for the BS-MS Dual Degree Programme/MSc. Programme/MS-Exit Programme

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