Comparative Analysis of Binding Energy of Chymostatin with Human Cathepsin A and Its Homologous Proteins by Molecular Orbital Calculation

2006 ◽  
Vol 46 (5) ◽  
pp. 2093-2103 ◽  
Author(s):  
Tatsusada Yoshida ◽  
Zsolt Lepp ◽  
Yoshito Kadota ◽  
Yurie Satoh ◽  
Kohji Itoh ◽  
...  
Keyword(s):  
Comparative Analysis ◽  
Binding Energy ◽  
Molecular Orbital ◽  
Molecular Orbital Calculation ◽  
Homologous Proteins ◽  
Human Cathepsin ◽  
Analysis Of Binding Energy

Parallel Fock Matrix Construction Algorithm for Molecular Orbital Calculation Specific Computer

2006 ◽  
Vol 5 (1) ◽  
pp. 179-188
Author(s):  
Hiroaki UMEDA ◽  
Yuichi INADOMI ◽  
Hiroaki HONDA ◽  
Umpei NAGASHIMA
Keyword(s):  
Molecular Orbital ◽  
Molecular Orbital Calculation ◽  
Construction Algorithm ◽  
Matrix Construction

scholarly journals POSITRONIUM DECAY: GAUGE INVARIANCE AND ANALYTICITY

2002 ◽  
Vol 17 (10) ◽  
pp. 1355-1398 ◽  
Author(s):  
J. PESTIEAU ◽  
C. SMITH ◽  
S. TRINE
Keyword(s):  
Wave Function ◽  
Form Factor ◽  
Binding Energy ◽  
Gauge Invariance ◽  
Dispersion Relations ◽  
Decay Rates ◽  
Effective Form ◽  
Theoretical Predictions ◽  
Positronium Decay ◽  
Analysis Of Binding Energy

The construction of positronium decay amplitudes is handled through the use of dispersion relations. In this way, emphasis is put on basic QED principles: gauge invariance and soft-photon limits (analyticity).A firm grounding is given to the factorization approaches, and some ambiguities in the spin and energy structures of the positronium wave function are removed. Nonfactorizable amplitudes are naturally introduced. Their dynamics are described, especially regarding the enforcement of gauge invariance and analyticity through delicate interferences. The important question of the completeness of the present theoretical predictions for the decay rates is then addressed. Indeed, some of those nonfactorizable contributions are unaccounted for by NRQED analyses. However, it is shown that such new contributions are highly suppressed, being of [Formula: see text].Finally, a particular effective form factor formalism is constructed for parapositronium, allowing a thorough analysis of binding energy effects and analyticity implementation.

CNDO/2 Molecular orbital calculation of the Dewar structure of benzene

1972 ◽  
Vol 12 (3) ◽  
pp. 492-494 ◽  
Author(s):  
Zdzisław Latajka ◽  
Henryk Ratajczak ◽  
W.J. Orville-Thomas ◽  
Emil Ratajczak
Keyword(s):  
Molecular Orbital ◽  
Molecular Orbital Calculation

Molecular orbital calculation of biomolecules with fragment molecular orbitals

2009 ◽  
Vol 476 (1-3) ◽  
pp. 104-108 ◽  
Author(s):  
Shinji Tsuneyuki ◽  
Tomoki Kobori ◽  
Kazuto Akagi ◽  
Keitaro Sodeyama ◽  
Kiyoyuki Terakura ◽  
...  
Keyword(s):  
Molecular Orbital ◽  
Molecular Orbital Calculation ◽  
Molecular Orbitals
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