Reaction path determination for quantum mechanical/molecular mechanical modeling of enzyme reactions by combining first order and second order “chain-of-replicas” methods

2005 ◽  
Vol 122 (11) ◽  
pp. 114502 ◽  
Author(s):  
G. Andrés Cisneros ◽  
Haiyan Liu ◽  
Zhenyu Lu ◽  
Weitao Yang
Keyword(s):  
Reaction Path ◽  
Second Order ◽  
Quantum Mechanical ◽  
Mechanical Modeling ◽  
Enzyme Reactions ◽  
First Order ◽  
Molecular Mechanical Modeling

Coupled quantum mechanical/molecular mechanical modeling of the fracture of defective carbon nanotubes and graphene sheets

2007 ◽  
Vol 75 (7) ◽  
Author(s):  
Roopam Khare ◽  
Steven L. Mielke ◽  
Jeffrey T. Paci ◽  
Sulin Zhang ◽  
Roberto Ballarini ◽  
...  
Keyword(s):  
Carbon Nanotubes ◽  
Quantum Mechanical ◽  
Graphene Sheets ◽  
Mechanical Modeling ◽  
Molecular Mechanical Modeling

Exploring Chloride Selectivity and Halogenase Regioselectivity of the SalL Enzyme through Quantum Mechanical/Molecular Mechanical Modeling

2020 ◽  
Vol 60 (2) ◽  
pp. 738-746 ◽  
Author(s):  
Paulo R. M. Pereira ◽  
Jéssica de O. Araújo ◽  
José Rogério A. Silva ◽  
Cláudio N. Alves ◽  
Jerônimo Lameira ◽  
...  
Keyword(s):  
Quantum Mechanical ◽  
Mechanical Modeling ◽  
Molecular Mechanical Modeling

scholarly journals Quantum Mechanical Modeling: A Tool for the Understanding of Enzyme Reactions

Biomolecules ◽  
2013 ◽  
Vol 3 (4) ◽  
pp. 662-702 ◽  
Author(s):  
Gábor Náray-Szabó ◽  
Julianna Oláh ◽  
Balázs Krámos
Keyword(s):  
Quantum Mechanical ◽  
Mechanical Modeling ◽  
Enzyme Reactions

The role of magnesium in hydrolysis of triphosphates in water: Quantum mechanical/molecular mechanical modeling

2007 ◽  
Vol 62 (3) ◽  
pp. 123-127 ◽  
Author(s):  
A. V. Rogov ◽  
B. L. Grigorenko ◽  
A. V. Bochenkova ◽  
A. A. Granovskii ◽  
A. V. Nemukhin
Keyword(s):  
Quantum Mechanical ◽  
Mechanical Modeling ◽  
Hydrolysis Of ◽  
Molecular Mechanical Modeling

Nonlinear Analysis of Visual Evoked Potentials Elicited by Color Stimulation

1997 ◽  
Vol 36 (04/05) ◽  
pp. 315-318 ◽  
Author(s):  
K. Momose ◽  
K. Komiya ◽  
A. Uchiyama
Keyword(s):  
Visual System ◽  
Evoked Potentials ◽  
Visual Evoked Potentials ◽  
Normal Subjects ◽  
Second Order ◽  
First Order ◽  
The Relationship ◽  
Perceived Color ◽  
Second Order Nonlinearity ◽  
Visual Evoked

Abstract:The relationship between chromatically modulated stimuli and visual evoked potentials (VEPs) was considered. VEPs of normal subjects elicited by chromatically modulated stimuli were measured under several color adaptations, and their binary kernels were estimated. Up to the second-order, binary kernels obtained from VEPs were so characteristic that the VEP-chromatic modulation system showed second-order nonlinearity. First-order binary kernels depended on the color of the stimulus and adaptation, whereas second-order kernels showed almost no difference. This result indicates that the waveforms of first-order binary kernels reflect perceived color (hue). This supports the suggestion that kernels of VEPs include color responses, and could be used as a probe with which to examine the color visual system.

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