Role of Protein Flexibility in Enzymatic Catalysis: Quantum Mechanical−Molecular Mechanical Study of the Deacylation Reaction in Class A β-Lactamases

Journal of the American Chemical Society ◽

10.1021/ja017156z ◽

2002 ◽

Vol 124 (8) ◽

pp. 1809-1816 ◽

Author(s):

Raquel Castillo ◽

Estanislao Silla ◽

Iñaki Tuñón

Keyword(s):

Enzymatic Catalysis ◽

Protein Flexibility ◽

Quantum Mechanical ◽

Class A ◽

Mechanical Study

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Quantum mechanical study of F(2P12) + H2(j = 0) quenching: The role of virtual ortho—para mixing

Chemical Physics Letters ◽

10.1016/0009-2614(79)80700-9 ◽

1979 ◽

Vol 63 (3) ◽

pp. 503-508 ◽

Author(s):

Robert E. Wyatt

Keyword(s):

Quantum Mechanical ◽

Mechanical Study ◽

Quantum Mechanical Study

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A quantum mechanical study of the role of out-of-plane vibrations in benzene in the intramolecular redistribution of vibrational energy

The Journal of Chemical Physics ◽

10.1063/1.477954 ◽

1999 ◽

Vol 110 (5) ◽

pp. 2489-2497 ◽

Author(s):

S. Rashev

Keyword(s):

Vibrational Energy ◽

Quantum Mechanical ◽

Mechanical Study ◽

Out Of Plane ◽

Quantum Mechanical Study

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Understanding the Role of Stereoelectronic Effects in Determining Collagen Stability. 2. A Quantum Mechanical/Molecular Mechanical Study of (Proline-Proline-Glycine)nPolypeptides

Journal of the American Chemical Society ◽

10.1021/ja020187p ◽

2002 ◽

Vol 124 (26) ◽

pp. 7857-7865 ◽

Author(s):

Roberto Improta ◽

Franca Mele ◽

Orlando Crescenzi ◽

Caterina Benzi ◽

Vincenzo Barone

Keyword(s):

Quantum Mechanical ◽

Stereoelectronic Effects ◽

Mechanical Study ◽

Collagen Stability

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Quantum-mechanical study of the survival probability in laser-driven molecules: The role of diagonal and off-diagonal disorder

Physical Review A ◽

10.1103/physreva.36.3743 ◽

1987 ◽

Vol 36 (8) ◽

pp. 3743-3750 ◽

Author(s):

Israel Schek ◽

Nimrod Moiseyev ◽

Robert E. Wyatt

Keyword(s):

Survival Probability ◽

Quantum Mechanical ◽

Mechanical Study ◽

Quantum Mechanical Study ◽

Diagonal Disorder

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Understanding the Role of Stereoelectronic Effects in Determining Collagen Stability. 1. A Quantum Mechanical Study of Proline, Hydroxyproline, and Fluoroproline Dipeptide Analogues in Aqueous Solution

Journal of the American Chemical Society ◽

10.1021/ja010599i ◽

2001 ◽

Vol 123 (50) ◽

pp. 12568-12577 ◽

Author(s):

Roberto Improta ◽

Caterina Benzi ◽

Vincenzo Barone

Keyword(s):

Aqueous Solution ◽

Quantum Mechanical ◽

Stereoelectronic Effects ◽

Mechanical Study ◽

Dipeptide Analogues ◽

Quantum Mechanical Study ◽

Collagen Stability

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Quantum Mechanical/Molecular Mechanical Study of Catalytic Mechanism and Role of Key Residues in Methylation Reactions Catalyzed by Dimethylxanthine Methyltransferase in Caffeine Biosynthesis

Journal of Chemical Information and Modeling ◽

10.1021/ci400640v ◽

2014 ◽

Vol 54 (2) ◽

pp. 593-600 ◽

Author(s):

Yufei Yue ◽

Hong Guo

Keyword(s):

Catalytic Mechanism ◽

Quantum Mechanical ◽

Mechanical Study ◽

Caffeine Biosynthesis ◽

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Ethylene polymerization catalyzed by metallocene/methylaluminoxane systems: quantum-mechanical study on the role of olefin separated ion pairs (OSIP) in the polymerization mechanism

Macromolecular Rapid Communications ◽

10.1002/(sici)1521-3927(19980501)19:5<257::aid-marc257>3.0.co;2-c ◽

1998 ◽

Vol 19 (5) ◽

pp. 257-262 ◽

Author(s):

Roberto Fusco ◽

Luca Longo ◽

Antonio Proto ◽

Francesco Masi ◽

Fabio Garbassi

Keyword(s):

Ethylene Polymerization ◽

Ion Pairs ◽

Quantum Mechanical ◽

Polymerization Mechanism ◽

Mechanical Study ◽

Quantum Mechanical Study

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Analysis of the role of different environmental effects in enzymatic catalysis. A hybrid quantum chemical and molecular mechanical study of acetylcholinesterase activity

10.1063/1.47660 ◽

1995 ◽

Author(s):

V. V. Vasilyev ◽

A. A. Bliznyuk

Keyword(s):

Environmental Effects ◽

Quantum Chemical ◽

Enzymatic Catalysis ◽

Acetylcholinesterase Activity ◽

Mechanical Study

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1SBA-04 Crucial Role of Protein Flexibility in Enzymatic Catalysis(1SBA Regulating structure formation and function of biomolecular systems with softness,Symposium,The 52nd Annual Meeting of the Biophysical Society of Japan(BSJ2014))

Seibutsu Butsuri ◽

10.2142/biophys.54.s116_5 ◽

2014 ◽

Vol 54 (supplement1-2) ◽

pp. S116

Author(s):

Shigehiko Hayashi

Keyword(s):

Structure Formation ◽

Annual Meeting ◽

Crucial Role ◽

Enzymatic Catalysis ◽

Protein Flexibility ◽

Biomolecular Systems ◽

Biophysical Society ◽

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Interaction of calcium and magnesium ions with malonate and the role of the waters of hydration: a quantum mechanical study

Journal of the American Chemical Society ◽

10.1021/ja00006a004 ◽

1991 ◽

Vol 113 (6) ◽

pp. 1892-1899 ◽

Author(s):

David W. Deerfield ◽

Douglas J. Fox ◽

Martin Head-Gordon ◽

Richard G. Hiskey ◽

Lee G. Pedersen

Keyword(s):

Quantum Mechanical ◽

Magnesium Ions ◽

Mechanical Study ◽

Quantum Mechanical Study ◽

Calcium And Magnesium ◽

Calcium And Magnesium Ions

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