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Supporting Information for 'Quantum Mechanics/Molecular Mechanics simulations show saccharide distortion is required for reaction in hen egg-white lysozyme'.

Dataset

Description

This copy of the Supplementary Material is subject to the same embargo as the post-print and will be available here from 13/12/19.

Content:
'The Supporting Information contains full simulation setup details; Cremer–Pople Mercator plots for all QM/MM and MM MD simulations; geometrical parameters for products, TS and inter-mediate and corresponding QM regions; B3LYP-D/6-31+G/MM results and analysis; SP calculations;MM MD analysis, NBO analysis, and details of crystallographic refinement and structural modelling.'
Date made available14 Jan 2019
PublisherWiley Online Library

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ID: 15583746