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DJ-1
DJ-1 is a multifaceted protein with pleiotropic functions that has been implicated in multiple diseases, ranging from neurodegeneration to cancer and ischemia-reperfusion injury. Ischemia is a complex pathological state arising...
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DJ-1 and SOD1 Act Independently in the Protection against Anoxia in Drosophila melanogaster.
Redox homeostasis is a vital process the maintenance of which is assured by the presence of numerous antioxidant small molecules and enzymes and the alteration of which is involved in many pathologies, including several...
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DJ-1 and SOD1 Act Independently in the Protection against Anoxia in Drosophila melanogaster.
Redox homeostasis is a vital process the maintenance of which is assured by the presence of numerous antioxidant small molecules and enzymes and the alteration of which is involved in many pathologies, including several...
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Improving double-ended transition state searches for soft-matter systems.
K Röder, DJ Wales
Jul 02, 2020
Transitions between different stable configurations of biomolecules are important in understanding disease mechanisms, structure-function relations, and novel molecular-scale engineering. The corresponding pathways can be...
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Exploiting Sequence-Dependent Rotamer Information in Global Optimization of Proteins.
L Dicks, DJ Wales
Oct 28, 2022
Rotamers, namely amino acid side chain conformations common to many different peptides, can be compiled into libraries. These rotamer libraries are used in protein modeling, where the limited conformational space occupied by...
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Atomic clusters with addressable complexity
DJ Wales
Mar 29, 2017
A general formulation for constructing addressable atomic clusters is introduced, based on one or more reference structures. By modifying the well depths in a given interatomic potential in favour of nearest-neighbour...
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Exploiting Sequence-Dependent Rotamer Information in Global Optimization of Proteins.
L Dicks, DJ Wales
Nov 18, 2022
Rotamers, namely amino acid side chain conformations common to many different peptides, can be compiled into libraries. These rotamer libraries are used in protein modeling, where the limited conformational space occupied by...
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Machine learning prediction for classification of outcomes in local minimisation
R Das, DJ Wales
Feb 13, 2017
Machine learning schemes are employed to predict which local minimum will result from local energy minimisation of random starting configurations for a triatomic cluster. The input data consists of structural information at one...
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