Reactive Ion Surface Scattering as an Eley–Rideal Process: A Molecular Dynamics Study into the Abstraction Reaction Mechanism by Low Energy Cs+ From Pt(111)

ChemPhysChem ◽  
2004 ◽  
Vol 5 (5) ◽  
pp. 697-705 ◽  
Author(s):  
Rob J. W. E. Lahaye ◽  
Heon Kang
Keyword(s):  
Molecular Dynamics ◽  
Reaction Mechanism ◽  
Low Energy ◽  
Surface Scattering ◽  
Abstraction Reaction

Reaction Mechanism of the PET Degrading Enzyme PETase Studied with DFT/MM Molecular Dynamics Simulations

ACS Catalysis ◽  
2021 ◽  
pp. 11626-11638
Author(s):  
Carola Jerves ◽  
Rui P. P. Neves ◽  
Maria J. Ramos ◽  
Saulo da Silva ◽  
Pedro A. Fernandes
Keyword(s):  
Molecular Dynamics ◽  
Reaction Mechanism ◽  
Molecular Dynamics Simulations ◽  
Degrading Enzyme ◽  
Dynamics Simulations

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.

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