Role of Arg228 in the Phosphorylation of Galactokinase: The Mechanism of GHMP Kinases by Quantum Mechanics/Molecular Mechanics Studies

Meilan Huang; Xiaozhou Li; Jian-Wei Zou; David J. Timson

doi:10.1021/bi400228e

Role of Arg228 in the Phosphorylation of Galactokinase: The Mechanism of GHMP Kinases by Quantum Mechanics/Molecular Mechanics Studies

Biochemistry ◽

10.1021/bi400228e ◽

2013 ◽

Vol 52 (28) ◽

pp. 4858-4868 ◽

Cited By ~ 18

Author(s):

Meilan Huang ◽

Xiaozhou Li ◽

Jian-Wei Zou ◽

David J. Timson

Keyword(s):

Quantum Mechanics ◽

Molecular Mechanics

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The Role of π−π Stacking Interactions in Square Planar Palladium Complexes. Combined Quantum Mechanics/Molecular Mechanics QM/MM Studies

Organometallics ◽

10.1021/om010485f ◽

2001 ◽

Vol 20 (20) ◽

pp. 4178-4184 ◽

Cited By ~ 21

Author(s):

Alessandra Magistrato ◽

Paul S. Pregosin ◽

Alberto Albinati ◽

Ursula Rothlisberger

Keyword(s):

Quantum Mechanics ◽

Molecular Mechanics ◽

Palladium Complexes ◽

Stacking Interactions ◽

Π Stacking ◽

Square Planar

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Amine Oxidation Mediated by Lysine-Specific Demethylase 1: Quantum Mechanics/Molecular Mechanics Insights into Mechanism and Role of Lysine 661

Journal of the American Chemical Society ◽

10.1021/ja403582u ◽

2013 ◽

Vol 135 (36) ◽

pp. 13400-13413 ◽

Cited By ~ 31

Author(s):

Bora Karasulu ◽

Mahendra Patil ◽

Walter Thiel

Keyword(s):

Quantum Mechanics ◽

Molecular Mechanics ◽

Amine Oxidation ◽

Lysine Specific Demethylase

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Role of a Water Network around the Mn4CaO5 Cluster in Photosynthetic Water Oxidation: A Fourier Transform Infrared Spectroscopy and Quantum Mechanics/Molecular Mechanics Calculation Study

Biochemistry ◽

10.1021/acs.biochem.5b01120 ◽

2016 ◽

Vol 55 (3) ◽

pp. 597-607 ◽

Cited By ~ 31

Author(s):

Shin Nakamura ◽

Kai Ota ◽

Yuichi Shibuya ◽

Takumi Noguchi

Keyword(s):

Fourier Transform ◽

Quantum Mechanics ◽

Infrared Spectroscopy ◽

Molecular Mechanics ◽

Fourier Transform Infrared Spectroscopy ◽

Water Oxidation ◽

Water Network ◽

Molecular Mechanics Calculation ◽

Photosynthetic Water Oxidation

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The Role of Gln61 in HRas GTP Hydrolysis: A Quantum Mechanics/Molecular Mechanics Study

Biophysical Journal ◽

10.1016/j.bpj.2011.11.4005 ◽

2012 ◽

Vol 102 (1) ◽

pp. 152-157 ◽

Cited By ~ 38

Author(s):

Fernando Martín-García ◽

Jesús Ignacio Mendieta-Moreno ◽

Eduardo López-Viñas ◽

Paulino Gómez-Puertas ◽

Jesús Mendieta

Keyword(s):

Quantum Mechanics ◽

Molecular Mechanics ◽

Gtp Hydrolysis

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The Role of Menthyl Group in Catalyzed Asymmetric Diels−Alder Reactions. A Combined Quantum Mechanics/Molecular Mechanics Study

The Journal of Organic Chemistry ◽

10.1021/jo980117u ◽

1998 ◽

Vol 63 (14) ◽

pp. 4664-4670 ◽

Cited By ~ 5

Author(s):

Luis Salvatella ◽

Ahmed Mokrane ◽

Alain Cartier ◽

Manuel F. Ruiz-López

Keyword(s):

Quantum Mechanics ◽

Molecular Mechanics ◽

Diels Alder

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Photostability Mechanisms in Human γB-Crystallin: Role of the Tyrosine Corner Unveiled by Quantum Mechanics and Hybrid Quantum Mechanics/Molecular Mechanics Methodologies

Journal of Chemical Theory and Computation ◽

10.1021/ct300114w ◽

2012 ◽

Vol 8 (4) ◽

pp. 1351-1359 ◽

Cited By ~ 3

Author(s):

Marco Marazzi ◽

Isabelle Navizet ◽

Roland Lindh ◽

Luis Manuel Frutos

Keyword(s):

Quantum Mechanics ◽

Molecular Mechanics

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First Half-Reaction Mechanism of Nitric Oxide Synthase: The Role of Proton and Oxygen Coupled Electron Transfer in the Reaction by Quantum Mechanics/Molecular Mechanics

The Journal of Physical Chemistry B ◽

10.1021/jp8073199 ◽

2009 ◽

Vol 113 (1) ◽

pp. 336-346 ◽

Cited By ~ 28

Author(s):

Kyung-Bin Cho ◽

Maria Angels Carvajal ◽

Sason Shaik

Keyword(s):

Nitric Oxide ◽

Electron Transfer ◽

Quantum Mechanics ◽

Reaction Mechanism ◽

Nitric Oxide Synthase ◽

Molecular Mechanics ◽

Oxide Synthase

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The Role of Magnesium for Geometry and Charge in GTP Hydrolysis, Revealed by Quantum Mechanics/Molecular Mechanics Simulations

Biophysical Journal ◽

10.1016/j.bpj.2012.06.015 ◽

2012 ◽

Vol 103 (2) ◽

pp. 293-302 ◽

Cited By ~ 34

Author(s):

Till Rudack ◽

Fei Xia ◽

Jürgen Schlitter ◽

Carsten Kötting ◽

Klaus Gerwert

Keyword(s):

Quantum Mechanics ◽

Molecular Mechanics ◽

Gtp Hydrolysis

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Quantum Mechanics/Molecular Mechanics Modeling of Substrate-Assisted Catalysis in Family 18 Chitinases: Conformational Changes and the Role of Asp142 in Catalysis in ChiB

Biochemistry ◽

10.1021/bi101362g ◽

2011 ◽

Vol 50 (21) ◽

pp. 4697-4711 ◽

Cited By ~ 41

Author(s):

Jitrayut Jitonnom ◽

Vannajan S. Lee ◽

Piyarat Nimmanpipug ◽

Heather A. Rowlands ◽

Adrian J. Mulholland

Keyword(s):

Quantum Mechanics ◽

Molecular Mechanics ◽

Conformational Changes

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Unraveling the Crucial Role of Single Active Water Molecule in the Oxidative Cleavage of Aliphatic C–C Bond of 2,4′-Dihydroxyacetophenone Catalyzed by 2,4′-Dihydroxyacetophenone Dioxygenase Enzyme: A Quantum Mechanics/Molecular Mechanics Investigation

ACS Catalysis ◽

10.1021/acscatal.8b03201 ◽

2018 ◽

Vol 8 (11) ◽

pp. 10043-10050 ◽

Cited By ~ 7

Author(s):

Rabindra Nath Manna ◽

Tanmay Malakar ◽

Biman Jana ◽

Ankan Paul

Keyword(s):

Quantum Mechanics ◽

Water Molecule ◽

Molecular Mechanics ◽

Crucial Role ◽

Oxidative Cleavage

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