Stringent test of the statistical quasiclassical trajectory model for the H3+ exchange reaction: A comparison with rigorous statistical quantum mechanical results

2007 ◽  
Vol 127 (17) ◽  
pp. 174109 ◽  
Author(s):  
F. J. Aoiz ◽  
T. González-Lezana ◽  
V. Sáez Rábanos
Keyword(s):  
Exchange Reaction ◽  
Quantum Mechanical ◽  
Trajectory Model ◽  
Stringent Test

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 A detailed quantum mechanical and quasiclassical trajectory study on the dynamics of the H++H2→H2+H+ exchange reaction

2006 ◽  
Vol 125 (9) ◽  
pp. 094314 ◽  
Author(s):  
Tomás González-Lezana ◽  
Octavio Roncero ◽  
Pascal Honvault ◽  
Jean-Michel Launay ◽  
Niyazi Bulut ◽  
...  
Keyword(s):  
Exchange Reaction ◽  
Quantum Mechanical
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