Source data for "Dissecting the conformational stability of a glycan hairpin"
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Models of the [FeFe]-hydrogenase active site: high symmetry in a biologically...
The [FeFe]-hydrogenase enzymes are some of the best catalysts know for generating hydrogen. We have an ongoing programme to understand how their chemistry works, and to...
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Automated Transformation of Lignin Topologies into Atomic Structures with LigninBuilder
Lignin is an abundant aromatic heteropolymer found in secondary plant cell walls and is a potential feedstock for conversion into bioderived fuels and chemicals. Lignin chemical diversity complicates
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Available CG models in heterogeneous biomolecular systems.
Available CG models in heterogeneous biomolecular systems.
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Calochorturils: Chiral Bowl-Shaped Cavitands Obtained by Anisotropic Tangential Substitution
Substitution of the extended tribenzo-cyclononatriene transforms an achiral cavitand into a chiral host molecule. Calculations of the continuous chirality measure (CCM) predict that tangential substit
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Reducing the Number of Mean-Square Deviation Calculations with Floating Close Structure in Metadynamics
Biomolecular simulations are computationally expensive. This limits their application in protein folding simulations, protein engineering, drug design and related fields. Enhanced sampling techniques
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