Literature DB >> 16991165

High-accuracy computation of reaction barriers in enzymes.

Frederik Claeyssens1, Jeremy N Harvey, Frederick R Manby, Ricardo A Mata, Adrian J Mulholland, Kara E Ranaghan, Martin Schütz, Stephan Thiel, Walter Thiel, Hans-Joachim Werner.   

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Year:  2006        PMID： 16991165     DOI： 10.1002/anie.200602711

Source DB:  PubMed          Journal:  Angew Chem Int Ed Engl        ISSN： 1433-7851            Impact factor:   15.336


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  44 in total

1.  Characterization of the reaction path and transition states for RNA transphosphorylation models from theory and experiment.

Authors:  Kin-Yiu Wong; Hong Gu; Shuming Zhang; Joseph A Piccirilli; Michael E Harris; Darrin M York
Journal:  Angew Chem Int Ed Engl       Date:  2011-11-11       Impact factor: 15.336

2.  Taking Ockham's razor to enzyme dynamics and catalysis.

Authors:  David R Glowacki; Jeremy N Harvey; Adrian J Mulholland
Journal:  Nat Chem       Date:  2012-01-29       Impact factor: 24.427

3.  Dispelling the effects of a sorceress in enzyme catalysis.

Authors:  Adrian J Mulholland
Journal:  Proc Natl Acad Sci U S A       Date:  2016-02-16       Impact factor: 11.205

Review 4.  A practical guide to modelling enzyme-catalysed reactions.

Authors:  Richard Lonsdale; Jeremy N Harvey; Adrian J Mulholland
Journal:  Chem Soc Rev       Date:  2012-01-26       Impact factor: 54.564

5.  pH Dependence of catalysis by Pseudomonas aeruginosa isochorismate-pyruvate lyase: implications for transition state stabilization and the role of lysine 42.

Authors:  Jose Olucha; Andrew N Ouellette; Qianyi Luo; Audrey L Lamb
Journal:  Biochemistry       Date:  2011-07-22       Impact factor: 3.162

Review 6.  Biomolecular simulation and modelling: status, progress and prospects.

Authors:  Marc W van der Kamp; Katherine E Shaw; Christopher J Woods; Adrian J Mulholland
Journal:  J R Soc Interface       Date:  2008-12-06       Impact factor: 4.118

7.  Density functional tight binding: values of semi-empirical methods in an ab initio era.

Authors:  Qiang Cui; Marcus Elstner
Journal:  Phys Chem Chem Phys       Date:  2014-07-28       Impact factor: 3.676

8.  Introduction. Biomolecular simulation.

Authors:  Adrian J Mulholland
Journal:  J R Soc Interface       Date:  2008-12-06       Impact factor: 4.118

9.  Is it possible for Fe2+ to approach protoporphyrin IX from the side of Tyr-13 in Bacillus subtilis ferrochelatase? An answer from QM/MM study.

Authors:  Yaxue Wang; Yong Shen
Journal:  J Mol Model       Date:  2012-10-25       Impact factor: 1.810

10.  QM/MM free energy simulations: recent progress and challenges.

Authors:  Xiya Lu; Dong Fang; Shingo Ito; Yuko Okamoto; Victor Ovchinnikov; Qiang Cui
Journal:  Mol Simul       Date:  2016-07-05       Impact factor: 2.178
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