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Showing 1 to 6 of 6 for “"Statistical potential"”.
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A Novel Statistical Potential for Protein Beta-Sheets Prediction
… In this study, we proposed a novel statistical potential, named NP-Beta, to predict the protein Beta-sheet structure only based on the sequence information. We included three kinds of potential terms in NP-Beta, i.e. the self-packing term, the pair interacting term and the lattice …
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Information-Based Torsion Angle Potential for Proteins and Applications
Statistical potentials offer a significant bioinformation-based alternative to physical potentials in protein structure prediction and design. As an introduction we survey the aspects and methods involved in the derivation and applicability of various statistical potentials. The statistical …
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COMPUTATIONAL MODELLING OF PROTEIN FIBRILLATION WITH APPLICATION TO GLUCAGON
A computational method to model the steric zipper of amyloid fibrils (FibPreditor) is developed. The method generates an ensemble of structures for the steric zipper by a number of geometric operations and presents the most energetically favorable candidates as models of steric zipper. The method …
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Structure guided discovery of inhibitors of indoleamine 2,3-dioxygenase (IDO1)
… of novel inhibitors of IDO1 for development as potential anti‐cancer agents to restore tumour immunity. Work in this thesis used differential scanning fluorimetry and enzyme inhibition assays to screen a fragment library for novel IDO1 inhibitors. Thirty‐five small compounds that interacted with …
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Physics-based predictions of RNA loop stability and structures
… an iterative method to extract the effective potential, based on the complete conformational ensemble. This new new method has two notable advantages: (1) the statistical potential is extracted from the complete conformational ensemble, including the nonnative structures, (2) the method …
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Using structure to explore the sequence alignment space of remote homologs
… that can be searched more thoroughly with a statistical potential for a single representative for that region. The ensemble of alignments that is thus created needs to be evaluated for accuracy against the correct alignment. Current methods for doing so, as well as adjustments to those …