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These are the plumed input files needed to reproduce the funnel metadynamics results for cellobiose binding to WT 1ECE, Y245G mutant, and W212A mutant.
Chemical Sciences not elsewhere classified, metadynamics results, Biophysics, W 212A, Acidothermus Cellulolyticus, input files, Endocellulase, NMR-Guided Rational Engineering, cellobiose, Y 245G, Product Inhibition, WT 1 ECE
Chemical Sciences not elsewhere classified, metadynamics results, Biophysics, W 212A, Acidothermus Cellulolyticus, input files, Endocellulase, NMR-Guided Rational Engineering, cellobiose, Y 245G, Product Inhibition, WT 1 ECE
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