José M. Lluch

13 papers Journal 13

Year	Rank	Type	Title / Venue / Authors
2014	J	`jnl`	A QM/MM study of the associative mechanism for the phosphorylation reaction catalyzed by protein kinase A and its D166A mutant. J. Comput. Aided Mol. Des. Ayax Pérez-Gallegos, Mireia Garcia-Viloca, Àngels González-Lafont, José M. Lluch
2011	J	`jnl`	Substrate binding to mammalian 15-lipoxygenase. J. Comput. Aided Mol. Des. Lea Toledo, Laura Masgrau, José M. Lluch, Àngels González-Lafont
2011	J	`jnl`	Variational transition-state theory study of the rate constant of the DMS·OH scavenging reaction by O J. Comput. Chem. Juan Manuel Ramírez-Anguita, Àngels González-Lafont, José M. Lluch
2009	J	`jnl`	Formation pathways of DMSO J. Comput. Chem. Juan Manuel Ramírez-Anguita, Àngels González-Lafont, José M. Lluch
2009	J	`jnl`	Formation pathways of DMSO from DMS-OH in the presence of O J. Comput. Chem. Juan Manuel Ramírez-Anguita, Àngels González-Lafont, José M. Lluch
2007	J	`jnl`	A PM3/d specific reaction parameterization for iron atom in the hydrogen abstraction catalyzed by soybean lipoxygenase-1. J. Comput. Chem. Ismael Tejero, Àngels González-Lafont, José M. Lluch
2007	J	`jnl`	Comparative study of the prereactive protein kinase A Michaelis complex with Kemptide substrate. J. Comput. Aided Mol. Des. Manuel Montenegro, Mireia Garcia-Viloca, Àngels González-Lafont, José M. Lluch
2005	J	`jnl`	Electronic structure study of the initiation routes of the dimethyl sulfide oxidation by OH. J. Comput. Chem. Núria González-García, Àngels González-Lafont, José M. Lluch
2004	J	`jnl`	Testing electronic structure methods for describing intermolecular H · · · H interactions in supramolecular chemistry. J. Comput. Chem. Ricard Casadesús, Miquel Moreno, Àngels González-Lafont, José M. Lluch, Matthew P. Repasky
2003	J	`jnl`	Dependence of the rate constants on the treatment of internal rotation modes: The reaction OH + CH3SH CH3S + H2O as an example. J. Comput. Chem. Laura Masgrau, Àngels González-Lafont, José M. Lluch
2000	J	`jnl`	Effective way of modeling chemical catalysis: Empirical valence bond picture of role of solvent and catalyst in alkylation reactions. J. Comput. Chem. Jordi Villà, Jörg Bentzien, Àngels González-Lafont, José M. Lluch, Juan Bertrán, Arieh Warshel
1999	J	`jnl`	Effect of a complex formation on the calculated low-pressure rate constant of a bimolecular gas-phase reaction governed by tunneling. J. Comput. Chem. Laura Masgrau, Àngels González-Lafont, José M. Lluch
1994	J	`jnl`	Applicability of the WKB Method in Asymmetric Double Wells with Degenerate and Nondegenerate Minima. J. Comput. Chem. Ricard Gelabert, Miquel Moreno, José M. Lluch