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This article presents a reoptimization of the GROMOS 53A6 force field for hexopyranose-based carbohydrates (nearly equivalent to 45A4 for pure carbohydrate systems) into a new version 56A(CARBO)(More)
A new method, ball-and-stick local elevation umbrella sampling (B&S-LEUS), is proposed to enhance the sampling in computer simulations of (bio)molecular systems. It enables the calculation of(More)
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(More)
The mechanism of solvent effects on the stereoselectivity of glycosylation reactions is investigated using quantum-mechanical (QM) calculations and molecular dynamics (MD) simulations, considering a(More)
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