Barril X - Search Results

1

Salt bridge interactions: stability of the ionic and neutral complexes in the gas phase, in solution, and in proteins.

Barril X, Alemán C, Orozco M, Luque FJ. Barril X, et al. Proteins. 1998 Jul 1;32(1):67-79. doi: 10.1002/(sici)1097-0134(19980701)32:1<67::aid-prot8>3.0.co;2-b. Proteins. 1998. PMID: 9672043

2

Multi-Responsive Eight-State Bis(acridinium-Zn(II) porphyrin) Receptor.

Edo-Osagie A, Serillon D, Ruani F, Barril X, Gourlaouen C, Armaroli N, Ventura B, Jacquot de Rouville HP, Heitz V. Edo-Osagie A, et al. Among authors: barril x. J Am Chem Soc. 2023 May 17;145(19):10691-10699. doi: 10.1021/jacs.3c01089. Epub 2023 May 8. J Am Chem Soc. 2023. PMID: 37154483 Free PMC article.

3

Validation of a highly sensitive HaloTag-based assay to evaluate the potency of a novel class of allosteric β-Galactosidase correctors.

Rudinskiy M, Pons-Vizcarra M, Soldà T, Fregno I, Bergmann TJ, Ruano A, Delgado A, Morales S, Barril X, Bellotto M, Cubero E, García-Collazo AM, Pérez-Carmona N, Molinari M. Rudinskiy M, et al. Among authors: barril x. PLoS One. 2023 Nov 29;18(11):e0294437. doi: 10.1371/journal.pone.0294437. eCollection 2023. PLoS One. 2023. PMID: 38019733 Free PMC article.

4

Fractional description of free energies of solvation.

Luque FJ, Barril X, Orozco M. Luque FJ, et al. Among authors: barril x. J Comput Aided Mol Des. 1999 Mar;13(2):139-52. doi: 10.1023/a:1008036526741. J Comput Aided Mol Des. 1999. PMID: 10091120

5

Synthesis, in vitro pharmacology, and molecular modeling of very potent tacrine-huperzine A hybrids as acetylcholinesterase inhibitors of potential interest for the treatment of Alzheimer's disease.

Camps P, El Achab R, Görbig DM, Morral J, Muñoz-Torrero D, Badia A, Eladi Baños J, Vivas NM, Barril X, Orozco M, Luque FJ. Camps P, et al. Among authors: barril x. J Med Chem. 1999 Aug 26;42(17):3227-42. doi: 10.1021/jm980620z. J Med Chem. 1999. PMID: 10464010

6

Predicting relative binding free energies of tacrine-huperzine A hybrids as inhibitors of acetylcholinesterase.

Barril X, Orozco M, Luque FJ. Barril X, et al. J Med Chem. 1999 Dec 16;42(25):5110-9. doi: 10.1021/jm990371u. J Med Chem. 1999. PMID: 10602696

7

New tacrine-huperzine A hybrids (huprines): highly potent tight-binding acetylcholinesterase inhibitors of interest for the treatment of Alzheimer's disease.

Camps P, El Achab R, Morral J, Muñoz-Torrero D, Badia A, Baños JE, Vivas NM, Barril X, Orozco M, Luque FJ. Camps P, et al. Among authors: barril x. J Med Chem. 2000 Nov 30;43(24):4657-66. doi: 10.1021/jm000980y. J Med Chem. 2000. PMID: 11101357

8

Synthesis, in vitro pharmacology, and molecular modeling of syn-huprines as acetylcholinesterase inhibitors.

Camps P, Gómez E, Muñoz-Torrero D, Badia A, Vivas NM, Barril X, Orozco M, Luque FJ. Camps P, et al. Among authors: barril x. J Med Chem. 2001 Dec 20;44(26):4733-6. doi: 10.1021/jm010949b. J Med Chem. 2001. PMID: 11741490

9

Classical molecular interaction potentials: improved setup procedure in molecular dynamics simulations of proteins.

Gelpí JL, Kalko SG, Barril X, Cirera J, de La Cruz X, Luque FJ, Orozco M. Gelpí JL, et al. Among authors: barril x. Proteins. 2001 Dec 1;45(4):428-37. doi: 10.1002/prot.1159. Proteins. 2001. PMID: 11746690

10

3D structure of Torpedo californica acetylcholinesterase complexed with huprine X at 2.1 A resolution: kinetic and molecular dynamic correlates.

Dvir H, Wong DM, Harel M, Barril X, Orozco M, Luque FJ, Muñoz-Torrero D, Camps P, Rosenberry TL, Silman I, Sussman JL. Dvir H, et al. Among authors: barril x. Biochemistry. 2002 Mar 5;41(9):2970-81. doi: 10.1021/bi011652i. Biochemistry. 2002. PMID: 11863435

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