A critical assessment of methods to recover information from averaged data-Reference-Cited by-同舟云学术

A critical assessment of methods to recover information from averaged data

Published:2016 Issue:8 Volume:18 Page:5686-5701
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Ravera Enrico¹²³⁴,Sgheri Luca⁵⁶⁷⁸⁴,Parigi Giacomo¹²³⁴,Luchinat Claudio¹²³⁴

Affiliation:

1. Center for Magnetic Resonance (CERM) and Department of Chemistry “Ugo Schiff”

2. University of Florence

3. Sesto Fiorentino

4. Italy

5. Istituto per le Applicazioni del Calcolo

6. Sezione di Firenze

7. CNR

8. 50019 Sesto Fiorentino

Abstract

We analyze the different approaches to obtain quantitative and accurate structural information from averaged data. We cluster them in two groups: those satisfying the maximum entropy principle and those recovering ensembles composed of a restricted number of conformations. Information of different types are recovered in the two cases.

Funder

Ente Cassa di Risparmio di Firenze

European Commission

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2016/CP/C5CP04077A

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