Browsing by Advisor "Bagchi, Biman"
Now showing items 1-20 of 28
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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 orientational relaxation in strongly correlated dipolar systems
In the preceding three chapters of this thesis, computer simulation and theoretical studies of orientational relaxation in dipolar liquids and solids have been presented. The primary objective has been to understand the ... -
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. ... -
Extensions of mode coupling theory to study diffusion and viscosity and applications to chemical dynamics
In this chapter, the existing mode coupling theory [14] has been extended to calculate the diffusion of a tagged molecule and to study the dynamics of a neat liquid. It has been shown that in the earlier theory the definition ... -
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 binary and polydisperse liquids : mode coupling theory and computer simulation studies of diffusion, density relaxation and composition fluctuation
Isothermal–Isobaric (NPT) Ensemble Molecular Dynamics Simulations of Composition Fluctuations and Diffusion in Binary Mixtures In this chapter, isothermal–isobaric (NPT) ensemble molecular dynamics simulations have been ... -
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 computational studies of solvent and vibrational dynamic effects on electron transfer reactions and overtone vibrational dephasing in liquids
This thesis consists of two parts. In the first part, a detailed theoretical study of the effects of ultrafast polar solvent modes and the intramolecular vibrational modes on electron transfer reaction (E T R ) is ...