Improved NOE fitting for flexible molecules based on molecular mechanics data – a case study with S-adenosylmethionine

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Improved NOE fitting for flexible molecules based on molecular mechanics data – a case study with S-adenosylmethionine

The use of molecular dynamics (MD) calculations to derive relative populations of conformers is highly sensitive to both timescale and parameterisation of the MD. Where these calculations are coupled with NOE data to determine the dynamics of a molecular system, this can present issues if these popu...

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Bibliographic Details
Main Authors:	Bame, Jessica, Hoeck, Casper, Carrington, Matthew J., Butts, Craig P., Jäger, Christof M., Croft, Anna K.
Format:	Article
Language:	English
Published:	Royal Society of Chemistry 2018
Online Access:	https://eprints.nottingham.ac.uk/50105/

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