scholarly journals A polarizable force-field model for quantum-mechanical-molecular-mechanical Hamiltonian using expansion of point charges into orbitals

2008 ◽  
Vol 129 (15) ◽  
pp. 154108 ◽  
Author(s):  
P. K. Biswas ◽  
Valentin Gogonea
Keyword(s):  
Force Field ◽  
Field Model ◽  
Quantum Mechanical ◽  
Polarizable Force Field

scholarly journals Current Status of AMOEBA–IL: A Multipolar/Polarizable Force Field for Ionic Liquids

2020 ◽  
Vol 21 (3) ◽  
pp. 697
Author(s):  
Erik Antonio Vázquez-Montelongo ◽  
José Enrique Vázquez-Cervantes ◽  
G. Andrés Cisneros
Keyword(s):  
Ionic Liquid ◽  
Force Field ◽  
Decomposition Analysis ◽  
Lanthanide Ions ◽  
Current Status ◽  
Energy Decomposition Analysis ◽  
Quantum Mechanical ◽  
Exchange Reactions ◽  
Polarizable Force Field ◽  
Liquid Systems

Computational simulations of ionic liquid solutions have become a useful tool to investigate various physical, chemical and catalytic properties of systems involving these solvents. Classical molecular dynamics and hybrid quantum mechanical/molecular mechanical (QM/MM) calculations of IL systems have provided significant insights at the atomic level. Here, we present a review of the development and application of the multipolar and polarizable force field AMOEBA for ionic liquid systems, termed AMOEBA–IL. The parametrization approach for AMOEBA–IL relies on the reproduction of total quantum mechanical (QM) intermolecular interaction energies and QM energy decomposition analysis. This approach has been used to develop parameters for imidazolium– and pyrrolidinium–based ILs coupled with various inorganic anions. AMOEBA–IL has been used to investigate and predict the properties of a variety of systems including neat ILs and IL mixtures, water exchange reactions on lanthanide ions in IL mixtures, IL–based liquid–liquid extraction, and effects of ILs on an aniline protection reaction.

scholarly journals Classical Drude Polarizable Force Field Model for Methyl Phosphate and Its Interactions with Mg2+

2018 ◽  
Vol 122 (29) ◽  
pp. 6147-6155 ◽  
Author(s):  
Francesco Villa ◽  
Alexander D. MacKerell ◽  
Benoît Roux ◽  
Thomas Simonson
Keyword(s):  
Force Field ◽  
Field Model ◽  
Polarizable Force Field ◽  
Methyl Phosphate

scholarly journals A quantum mechanical polarizable force field for biomolecular interactions

2005 ◽  
Vol 102 (22) ◽  
pp. 7829-7834 ◽  
Author(s):  
A. G. Donchev ◽  
V. D. Ozrin ◽  
M. V. Subbotin ◽  
O. V. Tarasov ◽  
V. I. Tarasov
Keyword(s):  
Force Field ◽  
Biomolecular Interactions ◽  
Quantum Mechanical ◽  
Polarizable Force Field

scholarly journals Correction to “Classical Drude Polarizable Force Field Model for Methyl Phosphate and Its Interactions with Mg2+”

2019 ◽  
Vol 123 (2) ◽  
pp. 629-629
Author(s):  
Francesco Villa ◽  
Alexander D. MacKerell ◽  
Benoît Roux ◽  
Thomas Simonson
Keyword(s):  
Force Field ◽  
Field Model ◽  
Polarizable Force Field ◽  
Methyl Phosphate

scholarly journals Water properties from first principles: Simulations by a general-purpose quantum mechanical polarizable force field

2006 ◽  
Vol 103 (23) ◽  
pp. 8613-8617 ◽  
Author(s):  
A. G. Donchev ◽  
N. G. Galkin ◽  
A. A. Illarionov ◽  
O. V. Khoruzhii ◽  
M. A. Olevanov ◽  
...  
Keyword(s):  
Force Field ◽  
First Principles ◽  
General Purpose ◽  
Quantum Mechanical ◽  
Polarizable Force Field ◽  
Water Properties
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