Modeling of Cyclic Peptides by the ABEEM/MM Fluctuating Charge Force Field

2006 ◽  
Vol 22 (10) ◽  
pp. 1243-1247
Author(s):  
ZHANG Qiang ◽  
◽  
◽  
ZHANG Xia ◽  
YANG Zhong-Zhi
2018 ◽  
Vol 20 (23) ◽  
pp. 15807-15816 ◽  
Author(s):  
C. Paissoni ◽  
F. Nardelli ◽  
S. Zanella ◽  
F. Curnis ◽  
L. Belvisi ◽  
...  

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.


2008 ◽  
Vol 07 (04) ◽  
pp. 697-705 ◽  
Author(s):  
ZHONG-ZHI YANG ◽  
QING-MEI GUAN ◽  
DONG-XIA ZHAO

Recently, the ABEEM/MM method (atom-bond electronegativity equalization method fused into molecular mechanics) has successfully been applied to study polypeptide conformations. In order to further test the reliability of this method as well as the transferability of the parameters (including ABEEM and force field parameters), molecular dynamics simulation studies on Crambin and BPTI (298 K, in vacuo) have been performed in terms of ABEEM/MM fluctuating charge force field. Some of their structural properties were obtained, and relative to the X-ray structures, the root-mean-square deviations (RMSD) of bond lengths, bond angles and key dihedral angles, and the coordinate RMSDs of atoms were calculated. The ABEEM/MM results are fairly consistent with those from X-ray experiment.


1997 ◽  
Vol 90 (3) ◽  
pp. 495-497
Author(s):  
CLAUDIO ESPOSTI ◽  
FILIPPO TAMASSIA ◽  
CRISTINA PUZZARINI ◽  
RICCARDO TARRONI ◽  
ZDENEK ZELINGER

1976 ◽  
Vol 73 ◽  
pp. 1051-1057
Author(s):  
Sadao Isotani ◽  
Alain J.-P. Alix

Planta Medica ◽  
2011 ◽  
Vol 77 (12) ◽  
Author(s):  
D Craik ◽  
A Poth ◽  
M Colgrave ◽  
M Akcan ◽  
B Oku ◽  
...  

Planta Medica ◽  
2014 ◽  
Vol 80 (16) ◽  
Author(s):  
F El Maddah ◽  
M Nazir ◽  
S Kehraus ◽  
GM König
Keyword(s):  

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