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A critical assessment of force field accuracy against NMR data for cyclic peptides containing β-amino acids
release_jftttp7hdbdlnaine4m52dtuzu
by
C. Paissoni, F. Nardelli, S. Zanella, Flavio Curnis, Laura Belvisi, giovanna musco, michela ghitti
Published
in Physical Chemistry, Chemical Physics - PCCP
by Royal Society of Chemistry (RSC).
Volume 20, Issue 23 p15807-15816 (2018)
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.
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