Born-Oppenheimer molecular dynamics studies of Pb(ii) micro hydrated gas phase clusters

2017 ◽  
Vol 146 (8) ◽  
pp. 084307 ◽  
Author(s):  
C. I. León-Pimentel ◽  
J. I. Amaro-Estrada ◽  
H. Saint-Martin ◽  
A. Ramírez-Solís
Keyword(s):  
Molecular Dynamics ◽  
Gas Phase ◽  
Gas Phase Clusters

Aqueous solvation of Mg(ii) and Ca(ii): A Born-Oppenheimer molecular dynamics study of microhydrated gas phase clusters

2018 ◽  
Vol 148 (14) ◽  
pp. 144307 ◽  
Author(s):  
C. I. León-Pimentel ◽  
J. I. Amaro-Estrada ◽  
J. Hernández-Cobos ◽  
H. Saint-Martin ◽  
A. Ramírez-Solís
Keyword(s):  
Molecular Dynamics ◽  
Gas Phase ◽  
Gas Phase Clusters ◽  
Aqueous Solvation

Prediction of Alkanolamine pKa Values by Combined Molecular Dynamics Free Energy Simulations and ab initio Calculations

2019 ◽  
Author(s):  
Javad Noroozi ◽  
William Smith
Keyword(s):  
Molecular Dynamics ◽  
Free Energy ◽  
Ab Initio Calculations ◽  
Gas Phase ◽  
Quantum Chemical ◽  
Phase Reaction ◽  
Pka Values ◽  
Gas Phase Reaction ◽  
Reaction Free Energy ◽  
Energy Simulations

We use molecular dynamics free energy simulations in conjunction with quantum chemical calculations of gas phase reaction free energy to predict alkanolamines pka values. <br>

Conformations of 2,4-Diphenylpentane:  A Quantum Chemistry and Gas-Phase Molecular Dynamics Simulation Study

1998 ◽  
Vol 102 (24) ◽  
pp. 4694-4702 ◽  
Author(s):  
Grant D. Smith ◽  
Chakravarthy Ayyagari ◽  
Richard L. Jaffe ◽  
Matthew Pekny ◽  
Aaron Bernarbo
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Quantum Chemistry ◽  
Gas Phase ◽  
Simulation Study ◽  
Dynamics Simulation

scholarly journals Compaction of RNA Hairpins and Their Kissing Complexes in Native Electrospray Mass Spectrometry

2020 ◽  
Author(s):  
Joséphine Abi-Ghanem ◽  
Clémence Rabin ◽  
Massimiliano Porrini ◽  
Frédéric Rosu ◽  
Valerie Gabelica
Keyword(s):  
Mass Spectrometry ◽  
Molecular Dynamics ◽  
Gas Phase ◽  
Electrospray Mass Spectrometry ◽  
Initial Structure ◽  
Native Solution ◽  
Phase Structures ◽  
Rna Hairpins ◽  
Level Calculation ◽  
Structure In Solution

When electrosprayed from native solution conditions, RNA hairpins and kissing complexes acquire charge states at which they get significantly more compact in the gas phase than their initial structure in solution. Here we show the limits of using force field molecular dynamics to interpret the gas-phase structures of nucleic acid complexes in the gas phase, and we suggest that higher-level calculation levels should be used in the future.<br>

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