(Q27658277)

1

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Allen M Orville

3

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Michael P Valley

4

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Paul F Fitzpatrick

5

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Jiali Gao

Proceedings of the National Academy of Sciences of the United States of America

6

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language of work or name

English

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publication date

8 December 2009

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published in

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volume

106

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issue

49

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page(s)

20734-9

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cites work

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Crystal Structures of Intermediates in the Nitroalkane Oxidase Reaction † ‡

20 March 2017

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Enzyme structure and dynamics affect hydrogen tunneling: The impact of a remote side chain (I553) in soybean lipoxygenase-1

20 March 2017

1 reference

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Crystal structures of nitroalkane oxidase: insights into the reaction mechanism from a covalent complex of the flavoenzyme trapped during turnover

20 March 2017

1 reference

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Establishing the kinetic competency of the cationic imine intermediate in nitroalkane oxidase

20 March 2017

1 reference

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Cloning of nitroalkane oxidase from Fusarium oxysporum identifies a new member of the acyl-CoA dehydrogenase superfamily.

20 March 2017

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All-atom empirical potential for molecular modeling and dynamics studies of proteins

20 March 2017

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How enzymes work: analysis by modern rate theory and computer simulations

20 March 2017

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Enzymes: By chance, or by design?

20 March 2017

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Combined QM/MM and path integral simulations of kinetic isotope effects in the proton transfer reaction between nitroethane and acetate ion in water.

7 April 2017

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A combined quantum mechanical and molecular mechanical study of the reaction mechanism and alpha-amino acidity in alanine racemase

29 September 2017

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Modeling the kinetics of bimolecular reactions

29 September 2017

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Mechanisms and free energies of enzymatic reactions

29 September 2017

1 reference

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Multidimensional tunneling, recrossing, and the transmission coefficient for enzymatic reactions

29 September 2017

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Tunneling and dynamics in enzymatic hydride transfer

29 September 2017

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Solvent polarization and kinetic isotope effects in nitroethane deprotonation and implications to the nitroalkane oxidase reaction.

29 September 2017

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Implementation of the bisection sampling method in path integral simulations

29 September 2017

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Nitroalkane oxidase, a carbanion-forming flavoprotein homologous to acyl-CoA dehydrogenase.

29 September 2017

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A compelling experimental test of the hypothesis that enzymes have evolved to enhance quantum mechanical tunneling in hydrogen transfer reactions: the beta-neopentylcobalamin system combined with prior adocobalamin data

29 September 2017

1 reference

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Quantum mechanical methods for enzyme kinetics

29 September 2017

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Comparison of enzymatic and non-enzymatic nitroethane anion formation: thermodynamics and contribution of tunneling

29 September 2017

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Hydrogen tunneling in enzyme reactions

2 June 2018

1 reference

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A priori evaluation of aqueous polarization effects through Monte Carlo QM-MM simulations.

2 June 2018

1 reference

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The first experimental test of the hypothesis that enzymes have evolved to enhance hydrogen tunneling

2 June 2018

1 reference

https://api.crossref.org/works/10.1073%2FPNAS.0911416106

C-H bond activation by a ferric methoxide complex: modeling the rate-determining step in the mechanism of lipoxygenase

21 January 2018

1 reference

https://api.crossref.org/works/10.1073%2FPNAS.0911416106

Use of Hydrogen Isotope Effects to Identify the Attacking Nucleophile in the Enolization of Ketones Catalyzed by Acetic Acid1-3

21 January 2018

1 reference

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An Integrated Path Integral and Free-Energy Perturbation-Umbrella Sampling Method for Computing Kinetic Isotope Effects of Chemical Reactions in Solution and in Enzymes

21 January 2018

1 reference

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Path Integral Simulations of Proton Transfer Reactions in Aqueous Solution Using Combined QM/MM Potentials.

21 January 2018

1 reference

https://api.crossref.org/works/10.1073%2FPNAS.0911416106

Inactivation of nitroalkane oxidase upon mutation of the active site base and rescue with a deprotonated substrate

21 January 2018

1 reference

https://api.crossref.org/works/10.1073%2FPNAS.0911416106

An Efficient Linear-Scaling Ewald Method for Long-Range Electrostatic Interactions in Combined QM/MM Calculations.

21 January 2018

1 reference

https://api.crossref.org/works/10.1073%2FPNAS.0911416106

Comparison of simple potential functions for simulating liquid water

21 January 2018

1 reference

https://api.crossref.org/works/10.1073%2FPNAS.0911416106

Canonical Variational Theory for Enzyme Kinetics with the Protein Mean Force and Multidimensional Quantum Mechanical Tunneling Dynamics. Theory and Application to Liver Alcohol Dehydrogenase

21 January 2018

1 reference

https://api.crossref.org/works/10.1073%2FPNAS.0911416106

Direct dynamics calculation of the kinetic isotope effect for an organic hydrogen-transfer reaction, including corner-cutting tunneling in 21 dimensions

21 January 2018

1 reference

https://api.crossref.org/works/10.1073%2FPNAS.0911416106

Quantum simulation of hydrogen in metals

21 January 2018

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/19926855

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

Solvent effects on protein motion and protein effects on solvent motion. Dynamics of the active site region of lysozyme

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/19926855

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

Staging: A sampling technique for the Monte Carlo evaluation of path integrals

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/19926855

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

Identifiers

DOI

10.1073/PNAS.0911416106

1 reference

ADS bibcode

2009PNAS..10620734M

0 references

1 reference

1 reference

PubMed publication ID

19926855

1 reference