Low-Energy Conformations of Delicious Peptide, a Food Flavor. Study by Quenched Molecular Dynamics and NMR

1996 ◽  
Vol 44 (6) ◽  
pp. 1409-1415 ◽  
Author(s):  
Rosalind J. Cutts ◽  
Brendan J. Howlin ◽  
Francis Mulholland ◽  
Graham A. Webb
Keyword(s):  
Molecular Dynamics ◽  
Low Energy ◽  
Low Energy Conformations

Using 1H and 13C NMR chemical shifts to determine cyclic peptide conformations: a combined molecular dynamics and quantum mechanics approach

2018 ◽  
Vol 20 (20) ◽  
pp. 14003-14012 ◽  
Author(s):  
Q. Nhu N. Nguyen ◽  
Joshua Schwochert ◽  
Dean J. Tantillo ◽  
R. Scott Lokey
Keyword(s):  
Molecular Dynamics ◽  
Density Functional ◽  
Cyclic Peptide ◽  
Chemical Shifts ◽  
Low Energy ◽  
Functional Prediction ◽  
1H And 13C Nmr ◽  
New Approach ◽  
Solution Structures ◽  
Peptide Conformations

Conformational analysis from NMR and density-functional prediction of low-energy ensembles (CANDLE), a new approach for determining solution structures.

Molecular Dynamics Simulation of Sputtering with Mmany-Body Interactions

1988 ◽  
Vol 100 ◽  
Author(s):  
Davy Y. Lo ◽  
Tom A. Tombrello ◽  
Mark H. Shapiro ◽  
Don E. Harrison
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Single Crystal ◽  
Low Energy ◽  
Dynamics Simulation ◽  
Embedded Atom Method ◽  
Many Body ◽  
Embedded Atom ◽  
Dynamics Simulations ◽  
Small Single Crystal

ABSTRACTMany-body forces obtained by the Embedded-Atom Method (EAM) [41 are incorporated into the description of low energy collisions and surface ejection processes in molecular dynamics simulations of sputtering from metal targets. Bombardments of small, single crystal Cu targets (400–500 atoms) in three different orientations ({100}, {110}, {111}) by 5 keV Ar+ ions have been simulated. The results are compared to simulations using purely pair-wise additive interactions. Significant differences in the spectra of ejected atoms are found.

Surface and Near-Surface Atom Dynamics During Low Energy Xe Ion Bombardment of Si and Fcc Surfaces

1990 ◽  
Vol 193 ◽  
Author(s):  
M. V. R. Murty ◽  
H. S. Lee ◽  
Harry A. Atwater
Keyword(s):  
Molecular Dynamics ◽  
Surface Layer ◽  
Ion Bombardment ◽  
Low Energy ◽  
Surface Processes ◽  
Defect Production ◽  
Near Surface ◽  
Qualitative Nature ◽  
Dynamics Simulations ◽  
Atom Dynamics

ABSTRACTSurface and near-surface processes have been studied during low energy Xe ion bombardment of Si (001) and fcc surfaces using molecular dynamics simulations. Defect production is enhanced near the surface of smooth Si (001) surfaces with respect to the bulk in the energy range 20–150 eV, but is not confined exclusively to the surface layer. The extent and qualitative nature of bombardment-induced dissociation of small fcc islands on an otherwise smooth fcc (001) surface is found to depend strongly on island cohesive energy.

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