A critical assessment of force field accuracy against NMR data for cyclic peptides containing β-amino acids-Reference-Cited by-同舟云学术

A critical assessment of force field accuracy against NMR data for cyclic peptides containing β-amino acids

Published:2018 Issue:23 Volume:20 Page:15807-15816
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Paissoni C.¹²³⁴,Nardelli F.¹²³⁴,Zanella S.⁵⁶⁷⁴,Curnis F.⁸²³⁴^ORCID,Belvisi L.⁵⁶⁷⁴^ORCID,Musco G.¹²³⁴^ORCID,Ghitti M.¹²³⁴^ORCID

Affiliation:

1. Biomolecular NMR Unit

2. IRCCS Ospedale San Raffaele

3. 20132 Milan

4. Italy

5. Dipartimento di Chimica

6. Università degli Studi di Milano

7. 20133 Milan

8. Tumor Biology and Vascular Targeting Unit

Abstract

A critical assessment of the reproducibility of NMR parameters of β amino acids pinpoints the major weaknesses of eight widely used force fields in reproducing the equilibrium conformational properties of highly constrained cyclic peptides containing isoAspartic acid.

Funder

Ministero della Salute

Associazione Italiana per la Ricerca sul Cancro

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/C8CP00234G

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