Browsing by Advisor "Bagchi, Biman"
Now showing items 1-20 of 21
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Computational And Experimental Studies On Protein Structure, Stability And Dynamics
(2014-08-18)The work in this thesis focuses on the study of three main aspects of proteins, viz, Protein structure, stability, and dynamics. Chapter 1 is a general introduction to the topics studied in this thesis. Chapter 2 deals ... -
Computational Studies of Hydrophobic Force Law, Dynamics in Model Asymmetric Binary Mixtures, and Contribution to One and Two Dimensional Infrared Spectroscopy
Depending on the system and phenomena of interest, the thesis has been partitioned into three major parts. The first part is on the theoretical infrared spectroscopic studies and vibrational phase relaxation of supercritical ... -
Computer Simulation Studies Of Phase Transition In Soft-Condensed Matter : Isotropic-Nematic, Gas-Liquid, And Polymer Collapse
(2011-03-16)The present thesis reports computer simulation studies of several phase transition related phenomena in a range of soft-condensed matter systems. A coherent unifying theme of the thesis is the understanding of dynamics of ... -
Dynamics of Water under Confinement and Studies of Structural Transformation in Complex Systems
(2018-04-16)The thesis involves computer simulation and theoretical studies of dynamics of water under confinement and structural transformation in different complex systems. Based on the systems and phenomena of interest, the work ... -
Excitation Energy Transfer In Donor-Acceptor Systems Involving Metal Nanoparticles, And In Conjugated Polymers
(2013-02-19)This thesis consists of two parts and nine chapters. The first part (Part I) presents theoretical studies on non-radiative mode of excitation energy transfer (EET) in donor-acceptor (D-A) systems involving metal nanoparticles. ... -
From collective relaxation phenomena to phase separation in binary mixtures and some contributions to the hydration dynamics in the vicinity of biologically active molecules
The thesis presents detailed results of theoretical analyses based on extensive computer simulation studies with an aim to explore, quantify whenever possible, and understand the collective excitations, relaxation processes ... -
From Multidimensional non-Markovian Rate Theory to Diffusion-Entropy Scaling and Investigations into the validity of Hydrodynamic Stokes Law
Multidimensional rate theory provides a theoretical framework for understanding chemical reactions that occur in systems with more than one reaction coordinate, such as isomerization reactions, protein folding, or electron ... -
Hydrophobicity and Composition-Dependent Anomalies in Aqueous Binary Mixtures, along with some Contribution to Diffusion on Rugged Energy Landscape
(2018-01-28)I started writing this thesis not only to obtain a doctoral degree, but also to compile in a particular way all the work that I have done during this time. The articles published during these years can only give a short ... -
Microscopic Investigations of Dynamics of Linear Diatomics and Ions in Water and Aqueous Binary Mixtures
This thesis explores the structural and dynamical aspects of small, charged and neutral, solute molecules in both pure water and in aqueous binary mixtures, with emphasis on water-ethanol binary mixture. We employ both ... -
Phase Transition In Soft-Condensed Matter Fluids And Contribution To Enzyme Kinetics Including Kinetic Proofreading
(2016-11-16)The thesis involves computer simulation and theoretical studies of phase transition in soft-condensed matter systems and theoretical understanding of enzyme kinetics along with kinetic proofreading of tRNA-aminoacylation ... -
Slow Dynamics In Soft Condensed Matter : From Supercooled Liquids To Thermotropic Liquid Crystals
(Indian Institute of Science, 2007-06-20)This thesis, which contains fourteen chapters in two parts, presents theoretical and computer simulation studies of dynamics in supercooled liquids and thermotropic liquid crystals. These two apparently diverse physical ... -
Structure And Dynamics Of Constrained Water : Microscopic Study Of Macromolecular Hydration Using Computer Simulations
(2010-06-04)The thesis, which contains nine chapters, reports extensive large scale atomistic molecular dynamics (MD) simulation studies of water structure and dynamics at the surface of an anionic micelle, hydration layer of two ... -
Structure and Dynamics of Macromolecular Solvation in Aqueous Binary Mixtures : From Polymers to Proteins
(2018-07-20)The thesis presents detailed results of theoretical analyses based on extensive computer simulation studies with an aim to explore, quantify whenever possible, and understand structure and dynamics of polymers and proteins ... -
Structure, Thermodynamics and Dynamics in Complex Systems: From Stability of Biomolecules to Phase Transitions in Polymorphic Ice
This thesis deals with the understanding of the structure, dynamics and thermodynamics in complex systems (proteins, hydration layers, DNA, ice polymorphs) by employing computer simulations, theoretical analysis, and in ... -
Theoretical And Computer Simulation Studies Of Vibrational Phase Relaxation In Molecular Liquids
(2009-05-18)In this thesis, theoretical and computer simulation studies of vibrational phase relaxation in various molecular liquids are presented. That includes liquid nitrogen, both along the coexistence line and the critical isochore, ... -
Theoretical studies of chemical dynamics in complex systems: Nanoconfined water, microdroplets, biomolecular hydration layer, and water-mediated protein association
The thesis contains theoretical studies of the structure and dynamics in different complex systems. Depending on the systems and properties of interest we divide the thesis into five parts. In the first part, we study ... -
Theoretical Studies of Dynamics in Complex Systems: Liquids, Polymer Dimerization and Non-Equilibrium FRET
The thesis presents theoretical and computer simulation studies of dynamics in several complex systems, namely, electrolyte solutions, aqueous binary mixtures, nanoconfined binary mixtures, polymer dimerization, and ... -
Theoretical Studies on Dynamics in Complex Systems: Binary Mixtures, Electrolyte Solutions, Nanoconfined Water, Glass Transition Phenomena, and Boltzmann’s H-function
The thesis reports theoretical and computer simulation studies of the structure and dynamics in several complex systems, namely, aqueous binary mixtures, electrolyte solutions, nanoconfined water, and glass-forming liquids ...