Combining Quantum Mechanical Reaction Pathways with Force Field Lattice Interactions To Model a Solid-State Phototransformation

1997 ◽  
Vol 119 (6) ◽  
pp. 1474-1475 ◽  
Author(s):  
Amy E. Keating ◽  
Steve H. Shin ◽  
K. N. Houk ◽  
Miguel A. Garcia-Garibay
Keyword(s):  
Solid State ◽  
Force Field ◽  
Reaction Pathways ◽  
Quantum Mechanical

Modelling Flexible Protein-Ligand Binding in p38α MAP Kinase using the QUBE Force Field

2019 ◽  
Author(s):  
Joshua Horton ◽  
Alice Allen ◽  
Daniel Cole
Keyword(s):  
Quantum Mechanics ◽  
Force Field ◽  
Map Kinase ◽  
Binding Free Energy ◽  
Quantum Mechanical ◽  
Enhanced Sampling ◽  
Relative Binding ◽  
Stringent Test ◽  
Flexible Protein ◽  
P38α Map Kinase

<div><div><div><p>The quantum mechanical bespoke (QUBE) force field is used to retrospectively calculate the relative binding free energy of a series of 17 flexible inhibitors of p38α MAP kinase. The size and flexibility of the chosen molecules represent a stringent test of the derivation of force field parameters from quantum mechanics, and enhanced sampling is required to reduce the dependence of the results on the starting structure. Competitive accuracy with a widely-used biological force field is achieved, indicating that quantum mechanics derived force fields are approaching the accuracy required to provide guidance in prospective drug discovery campaigns.</p></div></div></div>

scholarly journals The Non-Relativistic Many-Body Quantum-Mechanical Hamiltonian with Diamagnetic Current-Current Interaction

2021 ◽  
Author(s):  
Ladislaus Alexander Bányai
Keyword(s):  
Solid State ◽  
Analogous Result ◽  
Charged Particles ◽  
Coulomb Gauge ◽  
Quantum Mechanical ◽  
Photon Propagator ◽  
Coulomb Interactions ◽  
Many Body ◽  
Transverse Current ◽  
Current Interaction

AbstractWe extend the standard solid-state quantum mechanical Hamiltonian containing only Coulomb interactions between the charged particles by inclusion of the (transverse) current-current diamagnetic interaction starting from the non-relativistic QED restricted to the states without photons and neglecting the retardation in the photon propagator. This derivation is supplemented with a derivation of an analogous result along the non-rigorous old classical Darwin-Landau-Lifshitz argumentation within the physical Coulomb gauge.

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.

Predicting Solid-State Heats of Formation of Newly Synthesized Polynitrogen Materials by Using Quantum Mechanical Calculations

2008 ◽  
Vol 112 (46) ◽  
pp. 11914-11920 ◽  
Author(s):  
H. Abou-Rachid ◽  
Y. Song ◽  
A. Hu ◽  
S. Dudiy ◽  
S. V. Zybin ◽  
...  
Keyword(s):  
Solid State ◽  
Heats Of Formation ◽  
Quantum Mechanical ◽  
Quantum Mechanical Calculations

Towards a quantum mechanical force field for carbohydrates: a reparametrized semi-empirical MO approach

2004 ◽  
Vol 394 (4-6) ◽  
pp. 429-436 ◽  
Author(s):  
Jonathan P. McNamara ◽  
Abdul-Mueed Muslim ◽  
Hoda Abdel-Aal ◽  
Hong Wang ◽  
Matthias Mohr ◽  
...  
Keyword(s):  
Force Field ◽  
Mechanical Force ◽  
Quantum Mechanical ◽  
Semi Empirical
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