Automated Quantum Chemistry Based Molecular Dynamics Simulations of Electron Ionization Induced Fragmentations of the Nucleobases Uracil, Thymine, Cytosine, and Guanine

2015 ◽  
Vol 21 (3) ◽  
pp. 125-140 ◽  
Author(s):  
Christoph Alexander Bauer ◽  
Stefan Grimme
Keyword(s):  
Molecular Dynamics ◽  
Quantum Chemistry ◽  
Molecular Dynamics Simulations ◽  
Electron Ionization ◽  
Dynamics Simulations

scholarly journals Molecular Dynamics Simulations of the DNA-CNT Interaction Process: Hybrid Quantum Chemistry Potential and Classical Trajectory Approach

2014 ◽  
Vol 05 (04) ◽  
pp. 137-144 ◽  
Author(s):  
Mirzoaziz A. Khusenov ◽  
Ermuhammad B. Dushanov ◽  
Kholmirzo T. Kholmurodov
Keyword(s):  
Molecular Dynamics ◽  
Quantum Chemistry ◽  
Molecular Dynamics Simulations ◽  
Classical Trajectory ◽  
Interaction Process ◽  
Trajectory Approach ◽  
Dynamics Simulations

scholarly journals Reactive Molecular Dynamics Simulations and Quantum Chemistry Calculations To Investigate Soot-Relevant Reaction Pathways for Hexylamine Isomers

2020 ◽  
Vol 124 (21) ◽  
pp. 4290-4304 ◽  
Author(s):  
Hyunguk Kwon ◽  
Brian D. Etz ◽  
Matthew J. Montgomery ◽  
Richard Messerly ◽  
Sharmin Shabnam ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Quantum Chemistry ◽  
Molecular Dynamics Simulations ◽  
Reaction Pathways ◽  
Reactive Molecular Dynamics ◽  
Quantum Chemistry Calculations ◽  
Dynamics Simulations

Mechanistic Insights into Radical-Mediated Oxidation of Tryptophan from ab Initio Quantum Chemistry Calculations and QM/MM Molecular Dynamics Simulations

2016 ◽  
Vol 120 (18) ◽  
pp. 2926-2939 ◽  
Author(s):  
Geoffrey P. F. Wood ◽  
Alavattam Sreedhara ◽  
Jamie M. Moore ◽  
John Wang ◽  
Bernhardt L. Trout
Keyword(s):  
Molecular Dynamics ◽  
Quantum Chemistry ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Quantum Chemistry Calculations ◽  
Dynamics Simulations ◽  
Mediated Oxidation

Mechanistic insights into the lignin dissolution behaviors of a recyclable acid hydrotrope, deep eutectic solvent (DES), and ionic liquid (IL)

2020 ◽  
Vol 22 (4) ◽  
pp. 1378-1387 ◽  
Author(s):  
Hairui Ji ◽  
Pingli Lv
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquid ◽  
Quantum Chemistry ◽  
Molecular Dynamics Simulations ◽  
Deep Eutectic Solvent ◽  
Quantum Chemistry Calculations ◽  
Dynamics Simulations

Mechanistic insights into lignin dissolution behaviors of a recyclable acid hydrotrope (p-TsOH), deep eutectic solvent (DES, ChCl-Lac), and ionic liquid (IL, [Amim][Cl]) were carried out by combined quantum chemistry calculations and molecular dynamics simulations.

scholarly journals An efficient protocol for obtaining accurate hydration free energies using quantum chemistry and reweighting from molecular dynamics simulations

2016 ◽  
Vol 24 (20) ◽  
pp. 4988-4997 ◽  
Author(s):  
Frank C. Pickard ◽  
Gerhard König ◽  
Andrew C. Simmonett ◽  
Yihan Shao ◽  
Bernard R. Brooks
Keyword(s):  
Molecular Dynamics ◽  
Quantum Chemistry ◽  
Molecular Dynamics Simulations ◽  
Free Energies ◽  
Dynamics Simulations
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