Fragment-based quantum mechanical calculation of protein-protein binding affinities

2018 ◽  
Vol 39 (21) ◽  
pp. 1617-1628 ◽  
Author(s):  
Yaqian Wang ◽  
Jinfeng Liu ◽  
Jinjin Li ◽  
Xiao He
Keyword(s):  
Protein Binding ◽  
Quantum Mechanical Calculation ◽  
Quantum Mechanical ◽  
Binding Affinities ◽  
Mechanical Calculation

All-Atom Quantum Mechanical Calculation of the Second-Harmonic Generation of Fluorescent Proteins

2021 ◽  
Vol 12 (39) ◽  
pp. 9684-9690
Author(s):  
Pierre Beaujean ◽  
Benoît Champagne ◽  
Stefan Grimme ◽  
Marc de Wergifosse
Keyword(s):  
Second Harmonic Generation ◽  
Harmonic Generation ◽  
Fluorescent Proteins ◽  
Second Harmonic ◽  
Quantum Mechanical Calculation ◽  
Quantum Mechanical ◽  
Mechanical Calculation

Quantum-mechanical calculation of the thermal rate constant for the H2+Cl→H+HCl reaction

1999 ◽  
Vol 313 (3-4) ◽  
pp. 647-654 ◽  
Author(s):  
Uwe Manthe ◽  
Wensheng Bian ◽  
Hans-Joachim Werner
Keyword(s):  
Rate Constant ◽  
Quantum Mechanical Calculation ◽  
Quantum Mechanical ◽  
Mechanical Calculation ◽  
Thermal Rate Constant
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