Ab initio study of Cd–thiol complexes: application to the modelling of the metallothionein active site

2003 ◽  
Vol 5 (17) ◽  
pp. 3762-3767 ◽  
Author(s):  
Mironel Enescu ◽  
Jean-Philippe Renault ◽  
Stanislas Pommeret ◽  
Jean-Claude Mialocq ◽  
Serge Pin
Keyword(s):  
Ab Initio ◽  
Active Site ◽  
Ab Initio Study

Ab initio study of the physical nature of interactions between enzyme active site fragments in vacuo

2001 ◽  
Vol 3 (5) ◽  
pp. 657-663 ◽  
Author(s):  
W. Andrzej Sokalski ◽  
Paweł Kedzierski ◽  
Jolanta Grembecka
Keyword(s):  
Ab Initio ◽  
Active Site ◽  
Physical Nature ◽  
Ab Initio Study ◽  
Enzyme Active Site

Ab initio study of the binding of Trichostatin A (TSA) in the active site of Histone Deacetylase Like Protein (HDLP)

2003 ◽  
Vol 1 (16) ◽  
pp. 2951-2957 ◽  
Author(s):  
Kenno Vanommeslaeghe ◽  
Christian Van Alsenoy ◽  
Frank De Proft ◽  
José C. Martins ◽  
Dirk Tourwé ◽  
...  
Keyword(s):  
Ab Initio ◽  
Histone Deacetylase ◽  
Active Site ◽  
Trichostatin A ◽  
Ab Initio Study

An ab initio study of Se-reacted GaAs(0 0 1) surfaces

1998 ◽  
Vol 184-185 (1-2) ◽  
pp. 80-84 ◽  
Author(s):  
W Faschinger
Keyword(s):  
Ab Initio ◽  
Ab Initio Study

Carrier Transport in 2-D Materials: an Ab Initio Study

2019 ◽  
Author(s):  
Mathieu Luisier ◽  
Aron Szabo ◽  
Cedric Klinkert ◽  
Christian Stieger ◽  
Martin Rau ◽  
...  
Keyword(s):  
Ab Initio ◽  
Carrier Transport ◽  
Ab Initio Study

Ion solvation by dipolar aprotic solvents. An ab initio study

1987 ◽  
Vol 52 (1) ◽  
pp. 6-13 ◽  
Author(s):  
Petr Kyselka ◽  
Zdeněk Havlas ◽  
Ivo Sláma
Keyword(s):  
Ab Initio ◽  
Geometry Optimization ◽  
Molecular Structures ◽  
Dimethyl Sulphoxide ◽  
Ion Solvation ◽  
Interaction Energies ◽  
Ab Initio Study ◽  
Solvation Energies ◽  
Dipolar Aprotic Solvents ◽  
Complete Geometry Optimization

The paper deals with the solvation of Li+, Be2+, Na+, Mg2+, and Al3+ ions in dimethyl sulphoxide, dimethylformamide, acetonitrile, and water. The ab initio quantum chemical method was used to calculate the solvation energies, molecular structures, and charge distributions for the complexes water···ion, acetonitrile···ion, dimethyl sulphoxide···ion, and dimethylformamide···ion. The interaction energies were corrected for the superposition error. Complete geometry optimization was performed for the complex water···ion. Some generalizations are made on the basis of the results obtained.

An ab initio study of the structural and mechanical alterations of Ti-Nb alloys

2018 ◽  
Vol 124 (24) ◽  
pp. 245102 ◽  
Author(s):  
J. J. Gutiérrez Moreno ◽  
D. G. Papageorgiou ◽  
G. A. Evangelakis ◽  
Ch. E. Lekka
Keyword(s):  
Ab Initio ◽  
Ab Initio Study
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