(Q24652411)

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The importance of reactant positioning in enzyme catalysis: a hybrid quantum mechanics/molecular mechanics study of a haloalkane dehalogenase

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scholarly article

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The importance of reactant positioning in enzyme catalysis: a hybrid quantum mechanics/molecular mechanics study of a haloalkane dehalogenase (English)

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quantum mechanics

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author name string

E Y Lau

1

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K Kahn

2

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P A Bash

3

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T C Bruice

4

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language of work or name

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publication date

29 August 2000

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

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97

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9937-42

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18

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Haloalkane dehalogenase from Xanthobacter autotrophicus GJ10 refined at 1.15 A resolution

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=27632

7 April 2017

Kinetic analysis and X-ray structure of haloalkane dehalogenase with a modified halide-binding site

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=27632

7 April 2017

Crystallographic analysis of the catalytic mechanism of haloalkane dehalogenase

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=27632

7 April 2017

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

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=27632

7 April 2017

A proficient enzyme

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=27632

7 April 2017

Theoretical studies of enzymic reactions: dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozyme

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=27632

7 April 2017

Progress toward chemical accuracy in the computer simulation of condensed phase reactions.

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=27632

28 September 2017

Chemical basis for enzyme catalysis

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=27632

28 September 2017

Non-enzymatic and enzymatic hydrolysis of alkyl halides: a haloalkane dehalogenation enzyme evolved to stabilize the gas-phase transition state of an SN2 displacement reaction

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=27632

28 September 2017

Nonenzymatic and enzymatic hydrolysis of alkyl halides: a theoretical study of the SN2 reactions of acetate and hydroxide ions with alkyl chlorides.

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=27632

28 September 2017

Histidine 289 is essential for hydrolysis of the alkyl-enzyme intermediate of haloalkane dehalogenase

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=27632

28 September 2017

Specificity and kinetics of haloalkane dehalogenase.

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=27632

30 May 2018

Development and use of quantum mechanical molecular models. 76. AM1: a new general purpose quantum mechanical molecular model

1 reference

https://api.crossref.org/works/10.1073%2FPNAS.97.18.9937

21 January 2018

CHARMM: A program for macromolecular energy, minimization, and dynamics calculations

1 reference

https://api.crossref.org/works/10.1073%2FPNAS.97.18.9937

21 January 2018

The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors

1 reference

https://api.crossref.org/works/10.1073%2FPNAS.97.18.9937

21 January 2018

Comparison of simple potential functions for simulating liquid water

1 reference

https://api.crossref.org/works/10.1073%2FPNAS.97.18.9937

21 January 2018

A Molecular Modeling Study of the Catalytic Mechanism of Haloalkane Dehalogenase: 1. Quantum Chemical Study of the First Reaction Step

1 reference

https://api.crossref.org/works/10.1073%2FPNAS.97.18.9937

21 January 2018

Ground State and Transition State Contributions to the Rates of Intramolecular and Enzymatic Reactions

1 reference

https://api.crossref.org/works/10.1073%2FPNAS.97.18.9937

21 January 2018

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

1 reference

https://api.crossref.org/works/10.1073%2FPNAS.97.18.9937

21 January 2018

Increased removal capacity for 1,2-dichloroethane by biological modification of the granular activated carbon process

1 reference

https://pubmed.ncbi.nlm.nih.gov/10963662

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Replacement of tryptophan residues in haloalkane dehalogenase reduces halide binding and catalytic activity

1 reference

https://pubmed.ncbi.nlm.nih.gov/10963662

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Identifiers

10.1073/PNAS.97.18.9937

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2000PNAS...97.9937L

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