Improved NOE fitting for flexible molecules based on molecular mechanics data – a case study with S-adenosylmethionine-Reference-Cited by-同舟云学术

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

Published:2018 Issue:11 Volume:20 Page:7523-7531
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Bame Jessica¹²³⁴⁵,Hoeck Casper¹²³⁴⁵^ORCID,Carrington Matthew J.⁶⁷⁸⁹⁵^ORCID,Butts Craig P.¹²³⁴⁵^ORCID,Jäger Christof M.⁶⁷⁸⁹⁵^ORCID,Croft Anna K.⁶⁷⁸⁹⁵^ORCID

Affiliation:

1. University of Bristol

2. School of Chemistry

3. Clifton

4. Bristol BS8 1TS

5. UK

6. University of Nottingham

7. Department of Chemical and Environmental Engineering

8. University Park

9. Nottingham

Abstract

Using the important biomolecule S-adenosyl methionine as an exemplar, we provide a new, enhanced approach for fitting MD data to high-accuracy NOE data, providing improvements in structure determination.

Funder

European Cooperation in Science and Technology

University of Nottingham

Faculty of Engineering, University of Nottingham

FP7 People: Marie-Curie Actions

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2018/CP/C7CP07265A

Reference61 articles.