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Showing 1 to 20 of 115 for “"conformers"”.
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Ethylenediamine: Modelling of Its Conformers and Its Chelating Ability with Zinc (II) Complexes in Aqueous Solution
… further complicated by the presence of several conformers of ethylenediamine in 1 M aqueous solutions, and conflicting literature claims over which conformers are most stable. Therefore, for Chapter 2 I first perform quantum chemistry Raman spectra predictions to re-analyze known Raman spectra. …
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Identifying the Relevance of C-Reactive Protein Conformers and the Advancement of a Membrane Curvature Binding Assay
<p>Lipid membranes play a vital role in cell signaling processes. Membrane shape and lipid content affect interactions between cellular membranes and proteins. This research focuses on characterizing those interactions and their impact by using various biochemical and biophysical assays. These …
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H4:1 and H4:2 monoclonal antibodies discriminate between the normal and misfolded conformers of recombinant prion protein
Prion diseases are infectious diseases and the causative agent of this disease is a misfolded conformer of prion protein which lack nucleic acids. For the last two decades prion diseases are still standing tall in front of science, neither a cure nor a proper diagnosis method are available until …
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Studies of an intramolecular Diels-Adler approach to the nargenicins : involvement of boat-like conformers in decatrienone cyclizations
Thesis (Ph. D.)--Massachusetts Institute of Technology, Dept. of Chemistry, 1988.
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Investigation of preferential binding properties of monoclonal antibodies M1:1D2 and H4:4 towards the conformers of recombinant prion protein
Unlike bacteria and viruses which contain nucleic acids, prions are proteinaceous infectious agents. Prion diseases are clinically diagnosed by post-mortem histopathological examination of brain tissue and western blotting to detect proteinase K resistant prion protein. At present, no diagnostic …
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Implementation of Multiple-Instance Learning in Drug Activity Prediction
… much effort has been exerted to determine which conformers of a given molecule are responsible for the observed biological activity. In this work we aimed to predict bioactive conformers using a variant of supervised learning, named multiple-instance learning. A single molecule, treated as a bag …
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Infrared spectroscopy of cluster ions: High energy conformer trapping and multiple photon absorption
… of two major themes. Trapped, high energy conformers are observed in argon tagged clusters. In non-argon tagged hydrated alkali metal ion clusters, multiple photon absorption processes can occur. The cluster ions discussed in this dissertation are generated by impacting neutral clusters …
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Conformational Behavior and Structural Parameters of Some Cyclic and Chain Molecules
… From these spectral data, the possible stable conformers have been identified and the enthalpy differences are given among the various forms for each molecule. By utilizing microwave determined rotational constants for isotopomers, combined with structural parameters predicted from …
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Raman, Infrared and Microwave Spectra, Conformational Stability, R₀ Structural Parameters and Vibrational Assignments of Some Organoamines, Organophosphines, Alcohols And Substituted Four And Five Membered Rings
… have been obtained for each of the most stable conformers and in some cases for the less stable conformers. The vibrational assignments were supported by normal coordinate calculations with scaled force constant from MP2(full)/6-31G(d) calcualtions from which the fundamental vibrational …
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Virpesinės spektrometrijos ir matricinės izoliacijos metodo taikymas molekulių su Silicio pakaitais struktūros tyrimams /
… methods and determine the number of possible conformers. To determine the number of conformers, the Raman scattering spectrum was recorded. Secondly, the infrared absorption spectrum at room temperature - 294.15 K was recorded. Due to the overly broad spectral bands and the significant …
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Infrared Photon Initiated Conformer Interconversion, Fourier Transform Microwave Spectroscopy of Hydrogen Bonded Trimers, and Study of Conformer Cooling in Supersonic Expansions
… excited by an IR OPO laser in 2 molecules having conformers. Because the barrier for interconversion is lower (higher) in methyl vinyl ether (methyl nitrite) than IR photon energies, IR fluorescence spectra showed conformational interconversion occurred (did not occur). For the first time, well …
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Analysis of molecular interactions in the presence of side chain flexibility
… to key side chains with multiple low energy conformers and generating ensembles of their potential conformational states. The same algorithm was used to obtain low energy protein conformers to be studied by computational solvent mapping, a method developed for the identification of binding …
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Analysis and Error Correction in Structures of Macromolecular Interiors and Interfaces
… a better defined library of RNA backbone conformers for validation and building 3D models, and knowledge-based automatic correction of errors in protein sidechain rotamers. </p><p>My study of protein--protein interfaces identifies amino acid pairing preferences in a set of 146 transient …
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Computer simulation of free energies to predict cis/trans equilibria of prolyl peptides and solvation free energies of phenylalanyl peptides
… difference between <i>cis</i> and <i>trans</i> conformers of Ace-Tyr-Pro- NMe and Ace-Asn-Pro-NMe, from which the ratio of <i>cis</i> to <i>trans</i> conformers was obtained. Our simulation generated much lower <i>%cis</i> for both peptides as compared with experimental values and possible …
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Conformationally Immobile Calix[6]arenes as Negative Resists in Electron Beam Lithography
… For this study, the “1,2,3-alternate” and “cone” conformers of Diallyloxy-Bis-/77-Xylenyloxycalix[6]arene were synthesized via a pre-elaborated pathway, purified, and then formulated into negative electron beam resists. The index of refraction (at 632.8 nm) was determined for both compounds. Spin …
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Modeling of flexible drug-like molecules : qsar of GBR 12909 analog dat/sert selectivity
… by hierarchical clustering as representative conformers. Three-dimensional quantitative structure-activity relationship (3D-QSAR) studies led to focused models that were stable to y-value scrambling. Test set correlation validation led to one acceptable model (q^2=0.508, two components, …
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Structured Diffusion Processes in Deep Generative Models
… for (1) natural images and (2) molecular conformers. First, the subspace structure in images is exploited to develop subspace diffusion, a forward diffusion process that restricts the diffusion via projections to subspaces of decreasing dimensionality. Second, chemical constraints in …
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Conformational and Structural Determinations of Substituted Four and Five Membered Rings by Infrared, Raman, and Microwave Spectral Studies
… to have relatively large molecules with many conformers. Thus in this work we explore the use of multiple spectroscopies to stuy four and five membered rings and amines. Infrared, far-infrared, and Raman spectroscopy to of vapor, liquid, solid, and rare gas solutions to determine vibrational …
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Infrared spectroscopy of ion-hydrocarbon clusters
… selectively probe for high energy Li+(H2O)3-4Ar1 conformers which contain extensive water hydrogen bonding. Finally, ion•••water•••alkane interactions are probed in Li+(H2O)n clusters containing CH4 or C6H12 molecules. Some spectra contain hydrogen bonded peaks correlating to weak water•••alkane …
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Developing methods to construct ring pucker free energy hypersurfaces applied to the analysis of glycosidase enzyme catalytic mechanisms
… which can twist, bend or flip into a variety of conformers that differ in strain - this is ring puckering. These puckers notably the strained puckering conformers are observed during enzymatically assisted bond formation or cleavage of the glycosidic bonds of carbohydrate substrates. In this …
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