β-Hairpin conformation of fibrillogenic peptides: Structure and α-β transition mechanism revealed by molecular dynamics simulations

2004 ◽  
Vol 57 (1) ◽  
pp. 198-204 ◽  
Author(s):  
Isabella Daidone ◽  
Fabio Simona ◽  
Danilo Roccatano ◽  
Ricardo A. Broglia ◽  
Guido Tiana ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Transition Mechanism ◽  
Dynamics Simulations ◽  
Hairpin Conformation

scholarly journals Molecular Dynamics Simulations of hydrophobic peptides that form β-hairpin structures in solution

2021 ◽  
Author(s):  
Tushar Ranjan Moharana ◽  
Ramakrishnan Nagaraj
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Crystalline State ◽  
Experimental Methods ◽  
Extended Conformation ◽  
Hydrophobic Peptides ◽  
High Propensity ◽  
Hairpin Structures ◽  
Dynamics Simulations ◽  
Hairpin Conformation

Peptides designed with residues that have high propensity to occur in β-turns, form β-hairpin structures in apolar solvents as well in polar organic solvents such as dimethyl sulfoxide (DMSO), methanol and varying percentages of DMSO in chloroform (CHCl3). Presumably due to limited solubility, their conformations have not been investigated by experimental methods in water. We have examined the conformations of such designed peptides that fold into well-defined β-hairpin structures facilitated by β-turns, in the crystalline state and in solution, by Molecular Dynamics Simulations (MDS). The peptides fold into β-hairpin structures in water, starting from extended conformation. In DMSO, folding into β-hairpin structures was not observed, starting from extended conformation. However, when the starting structure is in β-hairpin conformation, unfolding is not observed during MDS in DMSO. Water clearly favours folding of short, hydrophobic peptides into β-turn and β-hairpin conformations from extended structures. DMSO does not have a denaturing effect on short, hydrophobic peptides.

Structure of phosphorus-selenium glasses: results from ab initio molecular dynamics simulations

2000 ◽  
Vol 98 (11) ◽  
pp. 701-707
Author(s):  
Alessandro Sergi, Mauro Ferrario, Francesco Bu
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Ab Initio Molecular Dynamics ◽  
Dynamics Simulations

ERRATUM Molecular dynamics simulations of liquid crystal phases using atomistic potentials

1998 ◽  
Vol 95 (1) ◽  
pp. 121-121
Author(s):  
CARL MCBRIDE MARK R. WILSON JUDITH A. K.
Keyword(s):  
Molecular Dynamics ◽  
Liquid Crystal ◽  
Molecular Dynamics Simulations ◽  
Crystal Phases ◽  
Dynamics Simulations ◽  
Liquid Crystal Phases

MOLECULAR DYNAMICS SIMULATIONS OF RAYLEIGH AND FIRST WIND-INDUCED BREAKUP

2011 ◽  
Vol 21 (4) ◽  
pp. 275-281 ◽  
Author(s):  
Kurt F. Ludwig ◽  
Michael Micci
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Dynamics Simulations

MOLECULAR DYNAMICS SIMULATIONS OF ATOMIZATION AND SPRAY PHENOMENA

2001 ◽  
Vol 11 (4) ◽  
pp. 351-363 ◽  
Author(s):  
Teresa L. Kaltz ◽  
Lyle N. Long
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Dynamics Simulations
Sign in / Sign up

Export Citation Format

Share Document