Improving Conformer Populations with NOE-refinement… there are right ways and wrong ways…..

Congrats to Jess and Casper on the publication of their PCCP paper “Improved NOE fitting for flexible molecules based on molecular mechanics data – a case study with S-adenosylmethionine”. In a nutshell it highlights the improvements that are possible by appropriate treatment of NOE data when used to refine the conformer populations obtained from molecular dynamics. This is a key problem in modern computation… MD is great at getting you near the right answer, but not great at getting you THE right answer, so using experimental data to refine it is crucial – but we think this is often done poorly in literature studies (and hopefully in this article we do it well!).

 

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