Warning: Undefined array key "mm" in /www/wwwroot/www.ai-bt.com/si.php on line 10 Deprecated: trim(): Passing null to parameter #1 ($string) of type string is deprecated in /www/wwwroot/www.ai-bt.com/si.php on line 10 QM/MM simulations for methyl transfer in solution and catalysed by COMT: ensemble-averaging of kinetic isotope effects.

Literature DB >> 19082090

QM/MM simulations for methyl transfer in solution and catalysed by COMT: ensemble-averaging of kinetic isotope effects.

Natalia Kanaan¹, J Javier Ruiz Pernía, Ian H Williams.

Abstract

Sampling of structures from QM/MM molecular dynamics reveals distinct families of reactant-state conformers and yields kinetic isotope effects for reactions in enzyme active sites and in solution, averaged over thermal fluctuations of the environment, that allows meaningful comparison of computed with experimental values.

Entities: Gene

Mesh：

Substances：
Enzymes
Isotopes
Solutions

Year: 2008 PMID： 19082090 DOI： 10.1039/b814212b

Source DB: PubMed Journal: Chem Commun (Camb) ISSN： 1359-7345 Impact factor: 6.222

Keyword Cloud
Cited

13 in total

1. Enzymatic methyl transfer: role of an active site residue in generating active site compaction that correlates with catalytic efficiency.

Authors: Jianyu Zhang; Judith P Klinman
Journal: J Am Chem Soc Date: 2011-10-10 Impact factor: 15.419

2. Large-scale QM/MM free energy simulations of enzyme catalysis reveal the influence of charge transfer.

Authors: Heather J Kulik
Journal: Phys Chem Chem Phys Date: 2018-08-08 Impact factor: 3.676

3. Methyltransferases do not work by compression, cratic, or desolvation effects, but by electrostatic preorganization.

Authors: Jeronimo Lameira; Ram Prasad Bora; Zhen T Chu; Arieh Warshel
Journal: Proteins Date: 2015-01-07

4. Mediation of donor-acceptor distance in an enzymatic methyl transfer reaction.

Authors: Jianyu Zhang; Heather J Kulik; Todd J Martinez; Judith P Klinman
Journal: Proc Natl Acad Sci U S A Date: 2015-06-15 Impact factor: 11.205

5. Catalysis: transition-state molecular recognition?

Authors: Ian H Williams
Journal: Beilstein J Org Chem Date: 2010-11-03 Impact factor: 2.883

6. Computational analysis of deleterious single nucleotide polymorphisms in catechol O-Methyltransferase conferring risk to post-traumatic stress disorder.

Authors: Kumaraswamy Naidu Chitrala; Prakash Nagarkatti; Mitzi Nagarkatti
Journal: J Psychiatr Res Date: 2021-03-31 Impact factor: 4.791

QM/MM simulations for methyl transfer in solution and catalysed by COMT: ensemble-averaging of kinetic isotope effects.

1. Enzymatic methyl transfer: role of an active site residue in generating active site compaction that correlates with catalytic efficiency.

2. Large-scale QM/MM free energy simulations of enzyme catalysis reveal the influence of charge transfer.

3. Methyltransferases do not work by compression, cratic, or desolvation effects, but by electrostatic preorganization.

4. Mediation of donor-acceptor distance in an enzymatic methyl transfer reaction.

5. Catalysis: transition-state molecular recognition?

6. Computational analysis of deleterious single nucleotide polymorphisms in catechol O-Methyltransferase conferring risk to post-traumatic stress disorder.

7. Exploring the Dependence of QM/MM Calculations of Enzyme Catalysis on the Size of the QM Region.

8. Cheminformatic quantum mechanical enzyme model design: A catechol-O-methyltransferase case study.

9. Computational Investigation of the Interplay of Substrate Positioning and Reactivity in Catechol O-Methyltransferase.

10. Influence of Equatorial CH⋅⋅⋅O Interactions on Secondary Kinetic Isotope Effects for Methyl Transfer.