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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 106, 2008 - Issue 12-13: A Special Issue in Honour of Professor Anthony J. Stone
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Invited Article

The effect of MM polarization on the QM/MM transition state stabilization: application to chorismate mutase

C.J.R. Illingworth Department of Biological Sciences, University of Essex, Wivenhoe Park, Colchester, CO4 3SQ, UK
,
K.E. Parkes Medivir UK Ltd., Chesterford Research Park, Little Chesterford, Essex, CB10 1XL, UK
,
C.R. Snell Medivir UK Ltd., Chesterford Research Park, Little Chesterford, Essex, CB10 1XL, UK
,
S. Marti Departament de Quimica Fisica i Analitica, Universitat Jaume I, Box 224, Castellón, Spain
,
V. Moliner Departament de Quimica Fisica i Analitica, Universitat Jaume I, Box 224, Castellón, Spain
&
C.A. Reynolds Department of Biological Sciences, University of Essex, Wivenhoe Park, Colchester, CO4 3SQ, UKCorrespondence[email protected]
Pages 1511-1515 | Received 21 Dec 2007, Accepted 23 Mar 2008, Published online: 01 Dec 2010

Citations (13)

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Read on this site (1)

Kara E. Ranaghan & Adrian J. Mulholland. (2010) Investigations of enzyme-catalysed reactions with combined quantum mechanics/molecular mechanics (QM/MM) methods. International Reviews in Physical Chemistry 29:1, pages 65-133.
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Articles from other publishers (12)

Katja‐Sophia Csizi & Markus Reiher. (2023) Universal QM / MM approaches for general nanoscale applications . WIREs Computational Molecular Science 13:4.
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Yazdan Maghsoud, Erik Antonio Vázquez-Montelongo, Xudong Yang, Chengwen Liu, Zhifeng Jing, Juhoon Lee, Matthew Harger, Ally K. Smith, Miguel Espinoza, Hou-Fu Guo, Jonathan M. Kurie, Kevin N. Dalby, Pengyu Ren & G. Andrés Cisneros. (2023) Computational Investigation of a Series of Small Molecules as Potential Compounds for Lysyl Hydroxylase-2 (LH2) Inhibition. Journal of Chemical Information and Modeling 63:3, pages 986-1001.
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Eleftherios Lambros, Filippo Lipparini, Gerardo Andrés Cisneros & Francesco Paesani. (2020) A Many-Body, Fully Polarizable Approach to QM/MM Simulations. Journal of Chemical Theory and Computation 16:12, pages 7462-7472.
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Erik Vázquez-Montelongo, José Vázquez-Cervantes & G. Cisneros. (2018) Polarizable ab initio QM/MM Study of the Reaction Mechanism of N-tert-Butyloxycarbonylation of Aniline in [EMIm][BF4]. Molecules 23:11, pages 2830.
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Abir Ganguly, Eliot Boulanger & Walter Thiel. (2017) Importance of MM Polarization in QM/MM Studies of Enzymatic Reactions: Assessment of the QM/MM Drude Oscillator Model. Journal of Chemical Theory and Computation 13:6, pages 2954-2961.
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Eliot Boulanger & Walter Thiel. (2014) Toward QM/MM Simulation of Enzymatic Reactions with the Drude Oscillator Polarizable Force Field. Journal of Chemical Theory and Computation 10:4, pages 1795-1809.
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Hiroshi Nakano & Takeshi Yamamoto. (2012) Variational calculation of quantum mechanical/molecular mechanical free energy with electronic polarization of solvent. The Journal of Chemical Physics 136:13.
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Michael P Mazanetz, Osamu Ichihara, Richard J Law & Mark Whittaker. (2011) Prediction of cyclin-dependent kinase 2 inhibitor potency using the fragment molecular orbital method. Journal of Cheminformatics 3:1.
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Qiantao Wang & Richard A. Bryce. (2011) Accounting for non-optimal interactions in molecular recognition: a study of ion–π complexes using a QM/MM model with a dipole-polarisable MM region. Physical Chemistry Chemical Physics 13:43, pages 19401.
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Christopher J. R. Illingworth, Simone Furini & Carmen Domene. (2010) Computational Studies on Polarization Effects and Selectivity in K + Channels . Journal of Chemical Theory and Computation 6:12, pages 3780-3792.
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Seth A. Hayik, Roland DunbrackJr.Jr. & Kenneth M. MerzJr.Jr.. (2010) Mixed Quantum Mechanics/Molecular Mechanics Scoring Function To Predict Protein−Ligand Binding Affinity. Journal of Chemical Theory and Computation 6:10, pages 3079-3091.
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Christopher J. Illingworth & Carmen Domene. (2009) Many-body effects and simulations of potassium channels. Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences 465:2106, pages 1701-1716.
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