Enzyme Molecular Mechanism as a Starting Point to Design New Inhibitors: A Theoretical Study ofO-GlcNAcase

2011 ◽  
Vol 115 (20) ◽  
pp. 6764-6775 ◽  
Author(s):  
Jerônimo Lameira ◽  
Cláudio Nahum Alves ◽  
Iñaki Tuñón ◽  
Sergio Martí ◽  
Vicent Moliner
Keyword(s):  
Molecular Mechanism ◽  
Theoretical Study ◽  
Starting Point

Theoretical Study on the Molecular Mechanism for the Reaction of VO2+with C2H4

2003 ◽  
Vol 107 (17) ◽  
pp. 3107-3120 ◽  
Author(s):  
L. Gracia ◽  
J. R. Sambrano ◽  
V. S. Safont ◽  
M. Calatayud ◽  
A. Beltrán ◽  
...  
Keyword(s):  
Molecular Mechanism ◽  
Theoretical Study

scholarly journals Hydrodynamic Boundary Layers at Solid Wall—A Tool for Separation of Fine Solids

2021 ◽  
Vol 5 (1) ◽  
pp. 11
Author(s):  
Ljubomir Nikolov
Keyword(s):  
Relative Density ◽  
Hydrodynamic Interaction ◽  
Theoretical Study ◽  
Solid Wall ◽  
Separation Processes ◽  
Starting Point ◽  
Potential Applications ◽  
Neutrally Buoyant ◽  
Solid Walls ◽  
Solid Spheres

A theoretical study is performed about the hydrodynamic interaction of fine species entrapped in the boundary layer (BL) at solid wall (plate). The key starting point is the analysis of the disturbance introduced by solid spheres in the background fluid flow. For a neutrally buoyant entity, the type of interaction is determined by the size of the spheres as compared to the thickness of the BL region. The result is granulometric separation of the solids inside the BL domain at the wall. The most important result in view of potential applications concerns the so-called small particles Rp < L/ReL5/4 (ReL is the Reynolds number of the background flow and Rp is the radius of the entrapped sphere). In the case of non-neutrally buoyant particles, gravity interferes with the separation effect. Important factor in this case is the relative density of the solid species as compared to this of the fluid. In view of further practical uses, particles within the range of Δρ/ρ < Fr2/ReL1/2 (Fr is Froude number and Δρ/ρ is the relative density of the entrapped solids) are systematically studied. The trajectories inside the BL region of the captured species are calculated. The obtained data show that there are preferred regions along the wall where the fine solids are detained. The results are important for the assessment of the general efficiency of entrapment and segregation of fine species in the vicinity of solid walls and have high potential for further design of industrial separation processes.

Theoretical Study of Volume Changes Accompanying Xenon−Lysozyme Binding:  Implications for the Molecular Mechanism of Pressure Reversal of Anesthesia

2006 ◽  
Vol 110 (24) ◽  
pp. 12149-12154 ◽  
Author(s):  
Takashi Imai ◽  
Hideto Isogai ◽  
Tomoyoshi Seto ◽  
Andriy Kovalenko ◽  
Fumio Hirata
Keyword(s):  
Molecular Mechanism ◽  
Theoretical Study ◽  
Volume Changes ◽  
Pressure Reversal

A long lasting sunscreen controversy of 4-aminobenzoic acid and 4-dimethylaminobenzaldehyde derivatives resolved by ultrafast spectroscopy combined with density functional theoretical study

2020 ◽  
Vol 22 (15) ◽  
pp. 8006-8020
Author(s):  
Chris Tsz-Leung Chan ◽  
Chensheng Ma ◽  
Ruth Chau-Ting Chan ◽  
Hui-Min Ou ◽  
Han-Xin Xie ◽  
...  
Keyword(s):  
Molecular Mechanism ◽  
Density Functional ◽  
Ultrafast Spectroscopy ◽  
Theoretical Study ◽  
Pivotal Role ◽  
Aminobenzoic Acid ◽  
Sunscreen Agents

Photoprotection or photodamage: a pivotal role of water in regulating dynamics and molecular mechanism for efficacy of DMABA, DMAAP and PABA sunscreen agents.

A Theoretical Study of the Molecular Mechanism for the Carboxylation Chemistry in Rubisco

1999 ◽  
Vol 103 (43) ◽  
pp. 8725-8732 ◽  
Author(s):  
M. Oliva ◽  
V. S. Safont ◽  
J. Andrés ◽  
O. Tapia
Keyword(s):  
Molecular Mechanism ◽  
Theoretical Study

scholarly journals Theoretical study of the molecular mechanism of the domino pathways for squarate ester sequential reactions

1999 ◽  
Vol 12 (1) ◽  
pp. 61-68 ◽  
Author(s):  
M. Oliva ◽  
L. R. Domingo ◽  
V. S. Safont ◽  
J. Andrés ◽  
R. Castillo ◽  
...  
Keyword(s):  
Molecular Mechanism ◽  
Theoretical Study ◽  
Sequential Reactions

A theoretical study on the molecular mechanism for the normal Reimer–Tiemann reaction

2000 ◽  
Vol 318 (1-3) ◽  
pp. 270-275 ◽  
Author(s):  
R Castillo ◽  
V Moliner ◽  
J Andrés
Keyword(s):  
Molecular Mechanism ◽  
Theoretical Study

A theoretical study of the molecular mechanism for the oxidation of methanol by PQQ

1995 ◽  
Vol 117 (34) ◽  
pp. 8807-8815 ◽  
Author(s):  
J. Andres ◽  
V. Moliner ◽  
L. R. Domingo ◽  
M. T. Picher ◽  
J. Krechl
Keyword(s):  
Molecular Mechanism ◽  
Theoretical Study ◽  
Oxidation Of Methanol
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