scholarly journals Back Cover: Gas-Phase Peptide Structures Unraveled by Far-IR Spectroscopy: Combining IR-UV Ion-Dip Experiments with Born-Oppenheimer Molecular Dynamics Simulations (Angew. Chem. Int. Ed. 14/2014)

2014 ◽  
Vol 53 (14) ◽  
pp. 3750-3750 ◽  
Author(s):  
Sander Jaeqx ◽  
Jos Oomens ◽  
Alvaro Cimas ◽  
Marie-Pierre Gaigeot ◽  
Anouk M. Rijs
Keyword(s):  
Molecular Dynamics ◽  
Ir Spectroscopy ◽  
Molecular Dynamics Simulations ◽  
Gas Phase ◽  
Back Cover ◽  
Dynamics Simulations

Gas-Phase Peptide Structures Unraveled by Far-IR Spectroscopy: Combining IR-UV Ion-Dip Experiments with Born-Oppenheimer Molecular Dynamics Simulations

2014 ◽  
Vol 126 (14) ◽  
pp. 3737-3740 ◽  
Author(s):  
Sander Jaeqx ◽  
Jos Oomens ◽  
Alvaro Cimas ◽  
Marie-Pierre Gaigeot ◽  
Anouk M. Rijs
Keyword(s):  
Molecular Dynamics ◽  
Ir Spectroscopy ◽  
Molecular Dynamics Simulations ◽  
Gas Phase ◽  
Dynamics Simulations

scholarly journals Peptide-Protein Binding Investigated by Far-IR Spectroscopy and Molecular Dynamics Simulations

2017 ◽  
Vol 112 (12) ◽  
pp. 2575-2588 ◽  
Author(s):  
Yoann Cote ◽  
Yves Nominé ◽  
Juan Ramirez ◽  
Petra Hellwig ◽  
Roland H. Stote
Keyword(s):  
Molecular Dynamics ◽  
Ir Spectroscopy ◽  
Protein Binding ◽  
Molecular Dynamics Simulations ◽  
Dynamics Simulations

The cubyl cation rearrangements

2016 ◽  
Vol 52 (16) ◽  
pp. 3403-3405 ◽  
Author(s):  
Said Jalife ◽  
Sukanta Mondal ◽  
Jose Luis Cabellos ◽  
Gerardo Martinez-Guajardo ◽  
Maria A. Fernandez-Herrera ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Gas Phase ◽  
Dynamics Simulations ◽  
High Level

Born–Oppenheimer molecular dynamics simulations and high-level ab initio computations predict that the cage-opening rearrangement of the cubyl cation to the 7H+-pentalenyl cation is feasible in the gas phase.

Growth of Co isolated clusters in the gas phase: Experiment and molecular dynamics simulations

2008 ◽  
Vol 77 (8) ◽  
Author(s):  
Sébastien Rives ◽  
Alain Catherinot ◽  
Frédéric Dumas-Bouchiat ◽  
Corinne Champeaux ◽  
Arnaud Videcoq ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Gas Phase ◽  
Dynamics Simulations

Molecular dynamics simulations of energy dissipation and non-thermal diffusion on amorphous solid water

2018 ◽  
Vol 20 (8) ◽  
pp. 5569-5577 ◽  
Author(s):  
A. Fredon ◽  
H. M. Cuppen
Keyword(s):  
Molecular Dynamics ◽  
Energy Dissipation ◽  
Molecular Dynamics Simulations ◽  
Gas Phase ◽  
Thermal Diffusion ◽  
Amorphous Solid ◽  
Gas Phase Reactions ◽  
Amorphous Solid Water ◽  
Dynamics Simulations ◽  
Dust Grain

Molecules in space are synthesized via a large variety of gas-phase reactions, and reactions on dust-grain surfaces, where the surface acts as a catalyst.

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