Page 65 - 82_02
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10. REFERENCIAS José María Sánchez Montero
1. Agis-Torres A, Söllhuber M, Fernández M, Sánchez- 14. Park JH, Ha HJ, Lee WK, Généreux-Vincent T,
Montero JM. Multi-Target-Directed Ligands and other Kazlauskas RJ. Molecular Basis for the
Therapeutic Strategies in the Search of a Real Solution Stereoselective Ammoniolysis of N-Alkyl Aziridine-
for Alzheimer’s Disease. Current Neuropharmacology 2-Carboxylates Catalyzed by Candida antarctica
2014;12:2-36. Lipase B. Chembiochem 2009;10:2213-22.
2. Muñoz Solano D, Sánchez-Montero JM. Diseño, 15. Braiuca P, Ebert C, Basso A, Linda P, Gardossi L.
síntesis y evaluación de la actividad biológica de Computational methods to rationalize experimental
nuevos inhibidores de acetilcolinesterasa. Tesina de estrategies in biocatalysis. Trends Biotechnol 2006;24:
licenciatura. Madrid: UCM, 2011. 419-25.
3. Borreguero I, Sánchez-Montero JM, Sinisterra JV, 16. Henke E, Bornscheuer UT, Schmid RD, Pleiss J. A
Rumbero A, Hermoso JA, Alcántara AR. molecular mechanism of enantiorecognition of tertiary
Regioselective resolution of 1,n-diols catalysed by alcohols by carboxylesterases. Chembiochem 2003;4:
lipases: a rational explanation of the enzymatic 485-93.
selectivity. Journal of Molecular Catalysis B:
Enzymatic 2001;11:1013-24. 17. Tomic S, Dobovicnik V, Sunjic V, Kojic-Prodic B.
Enantioselectivity of Pseudomonas cepacia lipase
4. Nevins N Allinger NL. Molecular mechanics (MM4) towards 2-methyl-3(or 4)-arylalkanols: An approach
vibrational frequency calculations for alkenes and based on the stereoelectronic theory and molecular
conjugated hydrocarbons. Journal of Computational modeling. Croat Chem Acta 2001;74: 343-57.
Chemistry 1996;17:730-46.
18. Tomic S, Kojic-Prodic B. A quantitative model for
5. Case DA, Cheatham TE, Darden T, Gohlke H, Luo R, predicting enzyme enantio selectivity: application to
Merz KM, Onufriev A, Simmerling C, Wang B, Burkholderia cepacia lipase and 3-(aryloxy)-1,2-
Woods RJ. The Amber biomolecular simulation propanediol derivatives. J Mol Graph Model 2002;21:
programs. Journal of Computational Chemistry 241-52.
2005;26:1668-88.
19. Tomic S, Bertosa B, Kojic-Prodic B, Kolosvary I.
6. Brooks BR, Bruccoleri RE, Olafson BD, States DJ, Stereoselectivity of Burkholderia cepacia lipase
Swaminathan S, Karplus M. CHARMM - A program towards secondary alcohols: molecular modelling and
for macromolecular energy, minimization, and 3D QSAR approach. Tetrahedron-Asymmetr
dynamics calculations. Journal of Computational 2004;15:1163-72.
Chemistry 1983;4:187-217.
20. Sánchez-Montero JM, Sinisterra JV. Biocatálisis
7. Sanchez-Montero JM. Modelado molecular como aplicada a la Química Farmacéutica. An R Acad Nac
herramienta en el diseño racional de fármacos. Mesa Farm 2007;73:1199-1236.
Redonda sobre innovación farmacéutica. Madrid: Real
Academia Nacional de Farmacia, 2009. 21. Ke T, Tidor B, Klibanov, AM. Molecular-modeling
calculations of enzymatic enantioselectivity taking
8. Goodford, PJ. A computational-procedure for hydration into account. Biotechnol Bioeng 1998;57:
determining energetically favorable binding-sites on 741-5.
biologically important macromolecules. J Med Chem
1985;28:849-57. 22. Ke T, Klibanov AM. Insights into the solvent
dependence of chymotryptic prochiral selectivity. J
9. Basso A, Braiuca P, Ebert C, Gardossi L, Linda P, Am Chem Soc 1998;120:4259-63.
Benedetti F. GRID/tetrahedral intermediate
computational approach to the study of selectivity of 23. Ramos Martín J, Nus M. Sinisterra Gago JV, Sánchez-
penicillin G acylase in amide bond synthesis, Montero JM. Selective esterification of phthalic acids
Biochimica et Biophysica Acta - Proteins & in two ionic liquids at hightemperatures using a
Proteomics 2002;1601:85-92. thermostable lipase of Bacillus thermocatenolatus: A
comparative study. Journal of Molecular Catalysis B:
10. Basso A, Braiuca P, Clementi S, Ebert C, Gardossi L, Enzymatic 2008:52-53:162-7.
Linda P. Computational analysis of the aminic subsite
of PGA explains the influence of amine structure on 24. Sánchez-Montero JM, Alcántara AR. Aplicaciones del
enantioselectivity. Journal of Molecular Catalysis B: modelado molecular a la biocatálisis. Libro de Texto
Enzymatic 2002;19-20:423-30. de la Universidad Nacional de Quilmes, Argentina
2011.
11. Kazlauskas RJ. Molecular modeling and biocatalysis:
explanations, predictions, limitations, and 25. Doadrio AL, Sánchez-Montero JM, Doadrio JC,
opportunities. Curr Opin Chem Biol 2000;4:81-8. Salinas AJ, Vallet-Regí M. A molecular model to
explain the controlled release from SBA-15
12. Colombo G, Toba S, Merz KM. Rationalization of the functionalized with APTES. Microporous and
enantioselectivity of subtilisin in DMF. J Am Chem Mesoporous Materials 2014;195:43-9.
Soc 1999;121:3486-93.
26. Doadrio JC, Doadrio AL, Sánchez-Montero JM,
13. Kazlauskas R. Modeling: A tool for experimentalists, Salinas AJ, Vallet-Regí M. A rational explanation of
Science 2001;293:2277-9. the vancomycin release from SBA-15 and its
derivative by molecular modelling.Microporous and
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