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103 results
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Inhibition of Mammalian 15-Lipoxygenase by Three Ebselen-like Drugs. A QM/MM and MM/PBSA Comparative Study.
Cebrián-Prats A, Rovira T, Saura P, González-Lafont À, Lluch JM. Cebrián-Prats A, et al. Among authors: lluch jm. J Phys Chem A. 2017 Dec 28;121(51):9752-9763. doi: 10.1021/acs.jpca.7b10416. Epub 2017 Dec 14. J Phys Chem A. 2017. PMID: 29182862
Synthetic Photoswitchable Neurotransmitters Based on Bridged Azobenzenes.
Cabré G, Garrido-Charles A, González-Lafont À, Moormann W, Langbehn D, Egea D, Lluch JM, Herges R, Alibés R, Busqué F, Gorostiza P, Hernando J. Cabré G, et al. Among authors: lluch jm. Org Lett. 2019 May 17;21(10):3780-3784. doi: 10.1021/acs.orglett.9b01222. Epub 2019 May 9. Org Lett. 2019. PMID: 31070376 Free article.
Comparing Hydrolysis and Transglycosylation Reactions Catalyzed by Thermus thermophilus β-Glycosidase. A Combined MD and QM/MM Study.
Romero-Téllez S, Lluch JM, González-Lafont À, Masgrau L. Romero-Téllez S, et al. Among authors: lluch jm. Front Chem. 2019 Apr 10;7:200. doi: 10.3389/fchem.2019.00200. eCollection 2019. Front Chem. 2019. PMID: 31024890 Free PMC article.
New insights into the reaction mechanism catalyzed by the glutamate racemase enzyme: pH titration curves and classical molecular dynamics simulations.
Puig E, Garcia-Viloca M, Gonzalez-Lafont A, Lluch JM, Field MJ. Puig E, et al. J Phys Chem B. 2007 Mar 8;111(9):2385-97. doi: 10.1021/jp066350a. Epub 2007 Feb 8. J Phys Chem B. 2007. PMID: 17286428
Peek at the potential energy surfaces of the LSSmKate1 and LSSmKate2 proteins.
Randino C, Moreno M, Gelabert R, Lluch JM. Randino C, et al. J Phys Chem B. 2012 Dec 13;116(49):14302-10. doi: 10.1021/jp3104134. Epub 2012 Nov 30. J Phys Chem B. 2012. PMID: 23198763
Canonical variational transition-state theory study of the CF3CHFCH2F + OH reaction.
González-Lafont A, Lluch JM, Varela-Alvarez A, Sordo JA. González-Lafont A, et al. J Phys Chem A. 2010 Mar 4;114(8):2768-77. doi: 10.1021/jp909675u. J Phys Chem A. 2010. PMID: 20143833
Unveiling how an archetypal fluorescent protein operates: theoretical perspective on the ultrafast excited state dynamics of GFP variant S65T/H148D.
Armengol P, Gelabert R, Moreno M, Lluch JM. Armengol P, et al. J Phys Chem B. 2015 Feb 12;119(6):2274-91. doi: 10.1021/jp506113g. Epub 2014 Sep 7. J Phys Chem B. 2015. PMID: 25144880
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