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Force field development and molecular dynamics simulations of triacylglycerides
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Extending peptide search space and self-assembly methods
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Elucidation of complex reaction mechanisms through the application of density functional theory
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Computational modelling of enzyme activity to speed up biocatalyst redesign
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Searching for mechanistic insights in complex reaction pathways
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An experimental and computational investigation of transition metal-free reactions
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Tunable soft matter through peptide self-assembly
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Studies and improvement of molecular docking methods in rigid and flexible receptors
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