Quantum Mechanical Consistent Force Field (QCFF/PI) Method: Calculations of Energies, Conformations and Vibronic Interactions of Ground and Excited States of Conjugated Molecules

1973 ◽  
Vol 11 (5) ◽  
pp. 709-717 ◽  
Author(s):  
A. Warshel
Keyword(s):  
Force Field ◽  
Excited States ◽  
Quantum Mechanical ◽  
Conjugated Molecules ◽  
Pi Method ◽  
Vibronic Interactions ◽  
Consistent Force Field

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 Quantum-mechanical hydration plays critical role in the stability of firefly oxyluciferin isomers: State-of-the-art calculations of the excited states

2020 ◽  
Vol 153 (20) ◽  
pp. 201103
Author(s):  
Yoshifumi Noguchi ◽  
Miyabi Hiyama ◽  
Motoyuki Shiga ◽  
Hidefumi Akiyama ◽  
Osamu Sugino
Keyword(s):  
Excited States ◽  
State Of The Art ◽  
Critical Role ◽  
Quantum Mechanical ◽  
The Stability

scholarly journals Application of the quantum mechanical hypervirial theorems to even-power series potentials

2020 ◽  
Vol 5 ◽  
pp. 104
Author(s):  
T. E. Liolios ◽  
M. E. Grypeos
Keyword(s):  
Power Series ◽  
Excited States ◽  
Energy Operator ◽  
Quantum Mechanical ◽  
Expectation Values ◽  
Gaussian Potential ◽  
Energy Eigenvalues ◽  
The Mean ◽  
Potential Parameters ◽  
Feynman Theorem

The class of the even-power series potentials:V(r)=-D+ Σ_k^{\infty} V_kλ^kr^{2k+2}, Vo=ω^2>0, is studied with the aim of obtaining approximate analytic ex­pressions for the energy eigenvalues, the expectation values for the potential and the kinetic energy operator, and the mean square radii of the orbits of a particle in its ground and excited states. We use the Hypervirial Theorems (HVT) in conjunction with the Hellmann-Feynman Theorem (HFT) which provide a very powerful scheme especially for the treatment of that type of potentials, as previous studies have shown. The formalism is reviewed and the expressions of the above mentioned quantities are subsequently given in a convenient way in terms of the potential parameters and the mass of the particle, and are then applied to the case of the Gaussian potential and to the potential V(r)=-D/cosh^2(r/R). These expressions are given in the form of series expansions, the first terms of which yield in quite a number of cases values of very satisfactory accuracy.

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