Tuñón I - Search Results

1

Tetraethylorthosilicate as molecular precursor to the formation of amorphous silica networks. A DFT-SCRF study of the base catalyzed hydrolysis.

Fernandez L, Tuñón I, Latorre J, Guillem C, Beltrán A, Amorós P. Fernandez L, et al. Among authors: tunon i. J Mol Model. 2012 Jul;18(7):3301-10. doi: 10.1007/s00894-011-1345-4. Epub 2012 Jan 18. J Mol Model. 2012. PMID: 22252834

2

DFT Study on the Interaction of Tris(benzene-1,2-dithiolato)molybdenum Complex with Water. A Hydrolysis Mechanism Involving a Feasible Seven-Coordinate Aquomolybdenum Intermediate.

Fernández L, Pérez-Pla FF, Tuñón I, Llopis E. Fernández L, et al. Among authors: tunon i. J Phys Chem A. 2016 Dec 8;120(48):9636-9646. doi: 10.1021/acs.jpca.6b10233. Epub 2016 Nov 28. J Phys Chem A. 2016. PMID: 27933913

3

Reversibility and diffusion in mandelythiamin decarboxylation. Searching dynamical effects in decarboxylation reactions.

Roca M, Pascual-Ahuir JL, Tuñón I. Roca M, et al. Among authors: tunon i. J Am Chem Soc. 2012 Jun 27;134(25):10509-14. doi: 10.1021/ja3026455. Epub 2012 Jun 19. J Am Chem Soc. 2012. PMID: 22668129 Free article.

4

Computational study on hydrolysis of cefotaxime in gas phase and in aqueous solution.

Meliá C, Ferrer S, Moliner V, Tuñón I, Bertrán J. Meliá C, et al. Among authors: tunon i. J Comput Chem. 2012 Sep 15;33(24):1948-59. doi: 10.1002/jcc.23030. Epub 2012 Jun 7. J Comput Chem. 2012. PMID: 22674452

5

Hydrolysis of phosphotriesters: a theoretical analysis of the enzymatic and solution mechanisms.

López-Canut V, Ruiz-Pernía JJ, Castillo R, Moliner V, Tuñón I. López-Canut V, et al. Among authors: tunon i. Chemistry. 2012 Jul 27;18(31):9612-21. doi: 10.1002/chem.201103615. Epub 2012 Jun 28. Chemistry. 2012. PMID: 22745111

6

Studying the role of protein dynamics in an SN2 enzyme reaction using free-energy surfaces and solvent coordinates.

García-Meseguer R, Martí S, Ruiz-Pernía JJ, Moliner V, Tuñón I. García-Meseguer R, et al. Among authors: tunon i. Nat Chem. 2013 Jul;5(7):566-71. doi: 10.1038/nchem.1660. Epub 2013 May 26. Nat Chem. 2013. PMID: 23787745 Free article.

7

Water-assisted alkaline hydrolysis of monobactams: a theoretical study.

Díaz N, Suárez D, Sordo TL, Tuñón I, Silla E. Díaz N, et al. Among authors: tunon i. Chemistry. 2002 Feb 15;8(4):859-67. doi: 10.1002/1521-3765(20020215)8:4<859::aid-chem859>3.0.co;2-i. Chemistry. 2002. PMID: 11857700

8

A comparative study of claisen and cope rearrangements catalyzed by chorismate mutase. An insight into enzymatic efficiency: transition state stabilization or substrate preorganization?

Martí S, Andrés J, Moliner V, Silla E, Tuñón I, Bertrán J. Martí S, et al. Among authors: tunon i. J Am Chem Soc. 2004 Jan 14;126(1):311-9. doi: 10.1021/ja0369156. J Am Chem Soc. 2004. PMID: 14709097

9

Dynamic effects on reaction rates in a Michael addition catalyzed by chalcone isomerase. Beyond the frozen environment approach.

Ruiz-Pernía JJ, Tuñón I, Moliner V, Hynes JT, Roca M. Ruiz-Pernía JJ, et al. Among authors: tunon i. J Am Chem Soc. 2008 Jun 11;130(23):7477-88. doi: 10.1021/ja801156y. Epub 2008 May 14. J Am Chem Soc. 2008. PMID: 18479090

10

Do dynamic effects play a significant role in enzymatic catalysis? A theoretical analysis of formate dehydrogenase.

Roca M, Oliva M, Castillo R, Moliner V, Tuñón I. Roca M, et al. Among authors: tunon i. Chemistry. 2010 Oct 4;16(37):11399-411. doi: 10.1002/chem.201000635. Chemistry. 2010. PMID: 20715198

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