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This article describes a revised version 56A6CARBO_R of the GROMOS 56A6CARBO force field for hexopyranose‐based carbohydrates. The simulated properties of unfunctionalized hexopyranoses are unaltered with respect to 56A6CARBO. In the context of both O1‐alkylated hexopyranoses and oligosaccharides, the revision stabilizes the regular 4C1 chair for α‐anomers, with the opposite effect for β‐anomers....
A method is proposed to combine the local elevation (LE) conformational searching and the umbrella sampling (US) conformational sampling approaches into a single local elevation umbrella sampling (LEUS) scheme for (explicit‐solvent) molecular dynamics (MD) simulations. In this approach, an initial (relatively short) LE build‐up (searching) phase is used to construct an optimized biasing potential...
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