Reaction Mechanism of the HGXPRTase fromPlasmodiumfalciparum: A Hybrid Potential Quantum Mechanical/Molecular Mechanical Study

Journal of the American Chemical Society ◽

10.1021/ja0206846 ◽

2002 ◽

Vol 124 (42) ◽

pp. 12432-12438 ◽

Author(s):

Aline Thomas ◽

Martin J. Field

Keyword(s):

Reaction Mechanism ◽

Quantum Mechanical ◽

Mechanical Study

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Quantum-Mechanical Study of the Reaction Mechanism for 2π–2π Cycloaddition of Fluorinated Methylene Groups

The Journal of Organic Chemistry ◽

10.1021/acs.joc.7b00597 ◽

2017 ◽

Vol 82 (13) ◽

pp. 6578-6585 ◽

Author(s):

Andrew R. Motz ◽

Andrew M. Herring ◽

Shubham Vyas ◽

C. Mark Maupin

Keyword(s):

Reaction Mechanism ◽

Quantum Mechanical ◽

Mechanical Study ◽

Quantum Mechanical Study ◽

Methylene Groups

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A quantum-mechanical study of the reaction mechanism of sulfite oxidase

JBIC Journal of Biological Inorganic Chemistry ◽

10.1007/s00775-014-1172-z ◽

2014 ◽

Vol 19 (7) ◽

pp. 1165-1179 ◽

Author(s):

Marie-Céline van Severen ◽

Milica Andrejić ◽

Jilai Li ◽

Kerstin Starke ◽

Ricardo A. Mata ◽

...

Keyword(s):

Reaction Mechanism ◽

Sulfite Oxidase ◽

Quantum Mechanical ◽

Mechanical Study ◽

Quantum Mechanical Study

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Insights into the Reaction Mechanism of Aromatic Ring Cleavage by Homogentisate Dioxygenase: A Quantum Mechanical/Molecular Mechanical Study

The Journal of Physical Chemistry B ◽

10.1021/acs.jpcb.6b03006 ◽

2016 ◽

Vol 120 (20) ◽

pp. 4579-4590 ◽

Author(s):

Yue Qi ◽

Jiarui Lu ◽

Wenzhen Lai

Keyword(s):

Reaction Mechanism ◽

Aromatic Ring ◽

Ring Cleavage ◽

Quantum Mechanical ◽

Mechanical Study ◽

Aromatic Ring Cleavage

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A Combined Quantum Mechanical and Molecular Mechanical Study of the Reaction Mechanism and α-Amino Acidity in Alanine Racemase

Journal of the American Chemical Society ◽

10.1021/ja066334r ◽

2006 ◽

Vol 128 (50) ◽

pp. 16345-16357 ◽

Author(s):

Dan Thomas Major ◽

Jiali Gao

Keyword(s):

Reaction Mechanism ◽

Alanine Racemase ◽

Quantum Mechanical ◽

Mechanical Study

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QUANTUM-MECHANICAL STUDY OF FRICTION IN NANOCONTACTS

Nanoscience and Technology An International Journal ◽

10.1615/nanoscitechnolintj.v8.i3.60 ◽

2017 ◽

Vol 8 (3) ◽

pp. 231-241

Author(s):

V. G. Zavodinsky ◽

O. I. Kaminsky

Keyword(s):

Quantum Mechanical ◽

Mechanical Study ◽

Quantum Mechanical Study

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Geometry, tautomerism and non-covalent interaction of the bentiromide with carbon-nanotube and γ-Fe2O3 nanoparticles: A quantum mechanical study

Журнал структурной химии ◽

10.26902/jsc_id38794 ◽

2019 ◽

Vol 60 (1) ◽

Keyword(s):

Carbon Nanotube ◽

Quantum Mechanical ◽

Fe2o3 Nanoparticles ◽

Covalent Interaction ◽

Mechanical Study ◽

Quantum Mechanical Study

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Scaled quantum mechanical study of 2,6-difluorophenol: a fluorine-containing weak hydrogen-bonded system

Chemical Physics Letters ◽

10.1016/s0009-2614(97)00306-0 ◽

1997 ◽

Vol 269 (5-6) ◽

pp. 393-400 ◽

Author(s):

István Macsári ◽

Vladiszlav Izvekov ◽

Attila Kovács

Keyword(s):

Quantum Mechanical ◽

Mechanical Study ◽

Quantum Mechanical Study ◽

Hydrogen Bonded

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Quantum mechanical study of potential energy curves of protons in hydrogen bonds of 7-azaindole dimer in the ground and excited states

Chemical Physics Letters ◽

10.1016/0009-2614(71)80405-0 ◽

1971 ◽

Vol 11 (4) ◽

pp. 539-541 ◽

Author(s):

V.I. Pechenaya ◽

V.I. Danilov

Keyword(s):

Hydrogen Bonds ◽

Potential Energy ◽

Excited States ◽

Potential Energy Curves ◽

Quantum Mechanical ◽

Mechanical Study ◽

Quantum Mechanical Study

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Quantum mechanical study of bases interactions in various associates in atomic dipole approximation

Journal of Theoretical Biology ◽

10.1016/0022-5193(76)90172-7 ◽

1976 ◽

Vol 59 (2) ◽

pp. 303-318 ◽

Author(s):

Z.G. Kudritskaya ◽

V.I. Danilov

Keyword(s):

Dipole Approximation ◽

Quantum Mechanical ◽

Mechanical Study ◽

Quantum Mechanical Study ◽

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Catalytic isomerization of 1-pentene to cis-2-pentene over zeolites: A quantum mechanical study

Materials Chemistry and Physics ◽

10.1016/j.matchemphys.2007.06.019 ◽

2007 ◽

Vol 106 (2-3) ◽

pp. 394-398 ◽

Author(s):

Yu-Hua Guo ◽

Min Pu ◽

Hua-Feng Li ◽

Ling-Yan Liu ◽

Biao-Hua Chen

Keyword(s):

Quantum Mechanical ◽

Catalytic Isomerization ◽

Mechanical Study ◽

Quantum Mechanical Study

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