Global ETD Search
Search theses and dissertations gathered from participating repositories worldwide. Every result links back to the library that holds it. No account is needed.
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Showing 1 to 6 of 6 for “"Alanine Dipeptide"”.
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Synthesis of D-alanyl-D-alanine dipeptide isosteres and cephalosporin prodrugs
… growth by binding to terminal D-alanyl-D-alanine linkages in the growing peptidoglycan cell wall. Synthesis of dipeptide isosteres which may be incorporated into the growing cell wall is described. Previously published syntheses were employed as well as a Wittig reaction using a chiral …
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Advancing Normalising Flows to Model Boltzmann Distributions
… the Boltzmann distribution of the molecule alanine dipeptide more closely. Thirdly, normalising flows are made more expressive by the introduction of a novel base distribution. It alters the topology of the base distribution via rejection sampling with a learnt acceptance function. Thereby, …
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Optimization of force fields for molecular dynamics
… POP is illustrated for a toy problem of alanine dipeptide and is applied to folding of the peptide WAAAH. The helix fraction is highly sensitive to the potential parameters while the slope of the melting curve is not. The sensitivity variations make it difficult to satisfy both …
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Multiscale Analysis of Macromolecular Systems
… been applied to a number of systems, including Alanine Dipeptide, Alanine-12, polymer reversal inside a nanopore, Beta3s and DNA-Anthramycin binding. Based on LSDMap, a new enhanced sampling method, Diffusion Map-directed MD has been introduced by periodically calculating DCs on the fly and …
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Understanding the Structure and Dynamics of Supramolecular Assemblies and Peptides in Solution
Large complex supramolecular assemblies to small dipeptides all have significantly different dynamical and structural properties in solution. In the first part of the dissertation, a detailed theoretical investigation of the dynamics of a solution-phase supramolecular assembly is presented to …
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COMPUTATIONAL MULTISCALE INVESTIGATIONS OF BIOLOGICAL MOLECULES
… the method, three test cases are examined: the alanine dipeptide, the icosalanine (a polymer composed of 20 alanine amino acids), and a small RNA fragment containing approximately 1000 atoms. The results of the tests indicate that the method performs well in describing general macroscopic …