Crehuet R - Search Results

1

Synthesis, Functional Assays, Electrophysiological Activity, and Field Tests of Pheromone Antagonists of the Tomato Leafminer, Tuta absoluta.

Dominguez A, Puigmartı́ M, Bosch MP, Rosell G, Crehuet R, Ortiz A, Quero C, Guerrero A. Dominguez A, et al. Among authors: crehuet r. J Agric Food Chem. 2016 May 11;64(18):3523-32. doi: 10.1021/acs.jafc.6b00674. Epub 2016 Apr 27. J Agric Food Chem. 2016. PMID: 27088783

2

Enzymatic minimum free energy path calculations using swarms of trajectories.

Sanchez-Martinez M, Field M, Crehuet R. Sanchez-Martinez M, et al. Among authors: crehuet r. J Phys Chem B. 2015 Jan 22;119(3):1103-13. doi: 10.1021/jp506593t. Epub 2014 Oct 17. J Phys Chem B. 2015. PMID: 25286154

3

Mechanism of the Glycosidic Bond Cleavage of Mismatched Thymine in Human Thymine DNA Glycosylase Revealed by Classical Molecular Dynamics and Quantum Mechanical/Molecular Mechanical Calculations.

Kanaan N, Crehuet R, Imhof P. Kanaan N, et al. Among authors: crehuet r. J Phys Chem B. 2015 Sep 24;119(38):12365-80. doi: 10.1021/acs.jpcb.5b05496. Epub 2015 Sep 10. J Phys Chem B. 2015. PMID: 26320595

4

A transition path sampling study of the reaction catalyzed by the enzyme chorismate mutase.

Crehuet R, Field MJ. Crehuet R, et al. J Phys Chem B. 2007 May 24;111(20):5708-18. doi: 10.1021/jp067629u. Epub 2007 May 3. J Phys Chem B. 2007. PMID: 17474768

5

Conformational compression and barrier height heterogeneity in the N-acetylglutamate kinase.

Sanchez-Martinez M, Marcos E, Tauler R, Field M, Crehuet R. Sanchez-Martinez M, et al. Among authors: crehuet r. J Phys Chem B. 2013 Nov 21;117(46):14261-72. doi: 10.1021/jp407016v. Epub 2013 Nov 13. J Phys Chem B. 2013. PMID: 24147751

6

Comment on "Action-derived molecular dynamics in the study of rare events".

Crehuet R, Field MJ. Crehuet R, et al. Phys Rev Lett. 2003 Feb 28;90(8):089801; author reply 089802. doi: 10.1103/PhysRevLett.90.089801. Epub 2003 Feb 26. Phys Rev Lett. 2003. PMID: 12633474 No abstract available.

7

Transition events in one dimension.

Crehuet R, Field MJ, Pellegrini E. Crehuet R, et al. Phys Rev E Stat Nonlin Soft Matter Phys. 2004 Jan;69(1 Pt 1):012101. doi: 10.1103/PhysRevE.69.012101. Epub 2004 Jan 12. Phys Rev E Stat Nonlin Soft Matter Phys. 2004. PMID: 14995655

8

An implementation of the nudged elastic band algorithm and application to the reaction mechanism of HGXPRTase from Plasmodium falciparum.

Crehuet R, Thomas A, Field MJ. Crehuet R, et al. J Mol Graph Model. 2005 Oct;24(2):102-10. doi: 10.1016/j.jmgm.2005.05.003. Epub 2005 Jun 13. J Mol Graph Model. 2005. PMID: 15951211

9

A dynamic view of enzyme catalysis.

Jiménez A, Clapés P, Crehuet R. Jiménez A, et al. Among authors: crehuet r. J Mol Model. 2008 Aug;14(8):735-46. doi: 10.1007/s00894-008-0283-2. Epub 2008 Mar 6. J Mol Model. 2008. PMID: 18322711

10

Description of pentacoordinated phosphorus under an external electric field: which basis sets and semi-empirical methods are needed?

Marcos E, Anglada JM, Crehuet R. Marcos E, et al. Among authors: crehuet r. Phys Chem Chem Phys. 2008 May 14;10(18):2442-50. doi: 10.1039/b719792f. Epub 2008 Mar 7. Phys Chem Chem Phys. 2008. PMID: 18446244

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