FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W1036659895> ?p ?o ?g. }

• W1036659895 abstract "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 proteins, and in the grooves of a 38-base pairs long DNA. Understanding the structure and dynamics of water molecules at the surfaces of self-organized assemblies and complex biological macromolecules has become a subject of intense research in recent times. Chapter 1 contains a brief overview of the biomolecular hydration dynamics. Relevant experimental, computational, and theoretical studies of biomolecular hydration and the time scales associated with the water dynamics are discussed. In Chapters 2 and 3, the structure, environment, energetics, and dynamics of constrained water molecules in the aqueous anionic micelle of cesium perfluorooctanoate (CsPFO) have been studied using large scale atomistic molecular dynamics simulations. Based on the number of hydrogen bond (HB) that interfacial water molecule makes with the polar head group (PHG) oxygen of the micelle, we find the existence of three kinds of water at the interface. We introduce a nomenclature to identify the species as IBW2 (form two HBs with two different PHG), IBW1 (form one HB with PHG), and IFW (no HB with PHG). Despite of possessing two strong w-PHG bonds, the concentration of the IBW2 species is rather low due to entropic effect. The ion solvation dynamics study at the interface shows the presence of a slow component, with a relaxation time 1-2 order of magnitude slower than that in the corresponding bulk solvent in agreement with the experimental results. Both the translational and orientational dynamics of the water molecules near the micellar surface is found to be much slower than those in the bulk. The HB between the PHG of the micelle and the water molecule has almost 13 times longer life time than that in the bulk between two tagged water molecules. In Chapter 4, we present results of extensive atomistic MD simulation studies of the structure and dynamics of aqueous protein solution of the toxic domain of Enterotoxin (1ETN) and the chicken villin headpiece sub-domain containing 36 amino acid residues (HP-36). Reduced water structure and the faster water dynamics around the active site of these proteins have been observed which may have biological significance. Chapter 5 presents an extensive atomistic molecular dynamics simulations study of water dynamics in the hydration layer of a 38 base long hydrated DNA duplex. The computed rotational time correlation function (TCF) of the minor groove water dipoles is found to be markedly non-exponential with a slow component at long time. The constrained water molecule is also found to exhibit anisotropic diffusion in both the major and minor grooves. At short-to-intermediate times, translational motion of water molecules in minor groove is sub-diffusive. Chapter 6 presents the study of water entropy in both the grooves DNA. The average values of the entropy of water at 300K in both…" @default.
• W1036659895 created "2016-06-24" @default.
• W1036659895 creator A5025200263 @default.
• W1036659895 date "2010-06-04" @default.
• W1036659895 modified "2023-09-27" @default.
• W1036659895 title "Structure And Dynamics Of Constrained Water : Microscopic Study Of Macromolecular Hydration Using Computer Simulations" @default.
• W1036659895 hasPublicationYear "2010" @default.
• W1036659895 type Work @default.
• W1036659895 sameAs 1036659895 @default.
• W1036659895 citedByCount "0" @default.
• W1036659895 crossrefType "dissertation" @default.
• W1036659895 hasAuthorship W1036659895A5025200263 @default.
• W1036659895 hasConcept C11268172 @default.
• W1036659895 hasConcept C112887158 @default.
• W1036659895 hasConcept C147597530 @default.
• W1036659895 hasConcept C147789679 @default.
• W1036659895 hasConcept C148093993 @default.
• W1036659895 hasConcept C149823470 @default.
• W1036659895 hasConcept C15744967 @default.
• W1036659895 hasConcept C159467904 @default.
• W1036659895 hasConcept C178790620 @default.
• W1036659895 hasConcept C184651966 @default.
• W1036659895 hasConcept C185592680 @default.
• W1036659895 hasConcept C204389451 @default.
• W1036659895 hasConcept C2776029896 @default.
• W1036659895 hasConcept C32909587 @default.
• W1036659895 hasConcept C55493867 @default.
• W1036659895 hasConcept C59593255 @default.
• W1036659895 hasConcept C77805123 @default.
• W1036659895 hasConcept C8010536 @default.
• W1036659895 hasConceptScore W1036659895C11268172 @default.
• W1036659895 hasConceptScore W1036659895C112887158 @default.
• W1036659895 hasConceptScore W1036659895C147597530 @default.
• W1036659895 hasConceptScore W1036659895C147789679 @default.
• W1036659895 hasConceptScore W1036659895C148093993 @default.
• W1036659895 hasConceptScore W1036659895C149823470 @default.
• W1036659895 hasConceptScore W1036659895C15744967 @default.
• W1036659895 hasConceptScore W1036659895C159467904 @default.
• W1036659895 hasConceptScore W1036659895C178790620 @default.
• W1036659895 hasConceptScore W1036659895C184651966 @default.
• W1036659895 hasConceptScore W1036659895C185592680 @default.
• W1036659895 hasConceptScore W1036659895C204389451 @default.
• W1036659895 hasConceptScore W1036659895C2776029896 @default.
• W1036659895 hasConceptScore W1036659895C32909587 @default.
• W1036659895 hasConceptScore W1036659895C55493867 @default.
• W1036659895 hasConceptScore W1036659895C59593255 @default.
• W1036659895 hasConceptScore W1036659895C77805123 @default.
• W1036659895 hasConceptScore W1036659895C8010536 @default.
• W1036659895 hasLocation W10366598951 @default.
• W1036659895 hasOpenAccess W1036659895 @default.
• W1036659895 hasPrimaryLocation W10366598951 @default.
• W1036659895 hasRelatedWork W1602823590 @default.
• W1036659895 hasRelatedWork W1968704773 @default.
• W1036659895 hasRelatedWork W1997755901 @default.
• W1036659895 hasRelatedWork W2004538573 @default.
• W1036659895 hasRelatedWork W2039621224 @default.
• W1036659895 hasRelatedWork W2047293330 @default.
• W1036659895 hasRelatedWork W2057120881 @default.
• W1036659895 hasRelatedWork W2068284310 @default.
• W1036659895 hasRelatedWork W2080307833 @default.
• W1036659895 hasRelatedWork W2094591187 @default.
• W1036659895 hasRelatedWork W2132304858 @default.
• W1036659895 hasRelatedWork W2143267371 @default.
• W1036659895 hasRelatedWork W2157687501 @default.
• W1036659895 hasRelatedWork W2286762505 @default.
• W1036659895 hasRelatedWork W2326319065 @default.
• W1036659895 hasRelatedWork W2808926611 @default.
• W1036659895 hasRelatedWork W2809411747 @default.
• W1036659895 hasRelatedWork W3000221385 @default.
• W1036659895 hasRelatedWork W3020183171 @default.
• W1036659895 hasRelatedWork W593342379 @default.
• W1036659895 isParatext "false" @default.
• W1036659895 isRetracted "false" @default.
• W1036659895 magId "1036659895" @default.
• W1036659895 workType "dissertation" @default.